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Chemistry
Organic Building Blocks
Aryls
m-dimethoxybenzene
2,4-Dimethoxybenzenesulfonamide
Chemistry
Organic Building Blocks
Aryls
Amines Ethers Phenols Sulfamides Benzene Compounds
m-dimethoxybenzene
benzyl p-anisyl 4-methoxybenzenesulfonamide anisole 1,3-dimethoxybenzene 4-methoxyphenyl

[ CAS No. 51770-71-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51770-71-9
Chemical Structure| 51770-71-9
Chemical Structure| 51770-71-9
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Quality Control of [ 51770-71-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
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Product Details of [ 51770-71-9 ]

CAS No. :51770-71-9 MDL No. :MFCD06147001
Formula : C8H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :MGHCDRVTMABICG-UHFFFAOYSA-N
M.W : 217.24 Pubchem ID :6469795
Synonyms :

Calculated chemistry of [ 51770-71-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.42
TPSA : 87.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.36
Solubility : 9.56 mg/ml ; 0.044 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 7.51 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 1.29 mg/ml ; 0.00594 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 51770-71-9 ]

Signal Word:Warning Class:
Precautionary Statements:P302+P352-P337+P313-P304+P340-P312-P280-P332+P313 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51770-71-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 51770-71-9 ]

[ 51770-71-9 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 51770-71-9 ]
  • [ 541-41-3 ]
  • [ 99987-32-3 ]
Reference： [1]Marshall; Sigal [Journal of Organic Chemistry, 1958, vol. 23, p. 927]
  • 2
  • [ 63624-28-2 ]
  • [ 51770-71-9 ]
Reference： [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 1235 - 1239
YieldReaction ConditionsOperation in experiment
With ethanol; ammonia; water
YieldReaction ConditionsOperation in experiment
With chloroform beim Eindampfen den Loesung;
  • 5
  • [ 51770-71-9 ]
  • [ 100317-68-8 ]
Reference： [1]Marshall; Sigal [Journal of Organic Chemistry, 1958, vol. 23, p. 927]
  • 6
  • [ 151-10-0 ]
  • [ 51770-71-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) aq. K2CO3, H2SO4, (ii) POCl3 2: aq. NH3
Reference： [1]Jacob III; Anderson III; Meshul; Shulgin; Castagnoli Jr. [Journal of Medicinal Chemistry, 1977, vol. 20, # 10, p. 1235 - 1239]
  • 7
  • [ 51770-71-9 ]
  • [ 894493-95-9 ]
  • [ 530-62-1 ]
  • C17H27N3O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% General procedure: A suspension of potassium hydride (3 equiv) in THF (0.6 M) was cooled in an ice-water bath. A solution of sulfonamide, sulfonamide or aniline (1.0 equiv) in THF (0.20 M) was added dropwise, and the suspension was stirred for 15 min. 1,1'-Carbonyldiimidazole (1.0 equiv) was dissolved in 1:1 THF/dioxane (0.20 M) and added dropwise to the reaction mixture, resulting in the formation of a white precipitate. The ice-water bath was removed, and the reaction mixture was allowed to warm to ambient temperature and was stirred for 2 h. A solution of diamine S-1 (1.0 equiv) in THF (1.0 M) was added dropwise, and the suspension was stirred at room temperature for 20 h. The reaction was quenched with a solution of acetic acid (3 equiv) in THF (1.0 M). The crude product was concentrated in vacuo and purified by silica gel chromatography.
Reference： [1]Tetrahedron,2012,vol. 68,p. 2704 - 2712
  • 8
  • [ 51770-71-9 ]
  • [ 108-24-7 ]
  • N-((2,4-dimethoxyphenyl)sulfonyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With zinc(II) chloride at 50℃;
With zinc(II) chloride at 20℃;
With zinc(II) chloride at 23℃;
With zinc(II) chloride at 20℃;

Reference： [1]Li, Xueyuan; Dong, Yi; Qu, Fengyu; Liu, Gang [Journal of Organic Chemistry, 2014, vol. 80, # 2, p. 790 - 798]
[2]Hou, Hongcen; Zhao, Yongli; Pu, Shouzhi; Chen, Junmin [Organic and Biomolecular Chemistry, 2019, vol. 17, # 11, p. 2948 - 2953]
[3]Hou, Hongcen; Zhao, Yongli; Sheng, Shouri; Chen, Junmin [Advanced Synthesis and Catalysis, 2019, vol. 361, # 18, p. 4393 - 4398]
[4]Ma, Yao; Li, Xueyuan; Pei, Yameng; Ye, Jingjia; Wei, Xiduan; Yang, Jingshu; Si, Guangxu; Tian, Jingyuan; Dong, Yi; Liu, Gang [European Journal of Medicinal Chemistry, 2020, vol. 204]
  • 9
  • [ 51770-71-9 ]
  • C17H23NO7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: zinc(II) chloride / 50 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate / toluene / 100 °C / Sealed tube
Multi-step reaction with 2 steps 1: zinc(II) chloride / 20 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate / toluene / 100 °C
Reference： [1]Li, Xueyuan; Dong, Yi; Qu, Fengyu; Liu, Gang [Journal of Organic Chemistry, 2014, vol. 80, # 2, p. 790 - 798]
[2]Ma, Yao; Li, Xueyuan; Pei, Yameng; Ye, Jingjia; Wei, Xiduan; Yang, Jingshu; Si, Guangxu; Tian, Jingyuan; Dong, Yi; Liu, Gang [European Journal of Medicinal Chemistry, 2020, vol. 204]
  • 10
  • [ 51770-71-9 ]
  • 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid [ No CAS ]
  • 2-chloro-N-(2,4-dimethoxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran for 0.5h; Stage #2: 2,4-dimethoxybenzenesulfonamide With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran for 16h; 13.A Step A: 2-Chloro-N-(2,4-dimethoxyphenyl)sulfonyl-6-|3-[[l- (trifluoromethyl)cyclopropyl]methoxy]pyrazol-l-yl]pyridine-3-carboxamide A solution of 2-chloro-6-[3-[[l- (trifluoromethyl)cyclopropyl]methoxy]pyrazol-l-yl]pyridine-3-carboxylic acid (186.4 mg, 0.5 mmol) and Ι,Γ-carbonyldiimidazole (97.29 mg, 0.60 mmol) in THF (2.5 mL) was stirred for 30 minutes, and 2,4-dimethoxybenzenesulfonamide (141.2 mg, 0.65 mmol) and l,8-diazabicyclo(5.4.0)undec-7-ene (DBU) (89.7 , 0.60 mmμoLl) were added. After 16 hours the reaction was diluted with 1 M aqueous citric acid and extracted with ethyl acetate. The combined extracts were dried over sodium sulfate and evaporated. The residue was purified by silica gel chromatography with 0-5% methanol in dichloromethane to give 2-chloro-N-(2,4-dimethoxyphenyl)sulfonyl-6-[3-[[l- (trifluoromethyl)(yclopropyl]methoxy]pyrazol-l-yl]pyridine-3-carboxamide (210 mg, 75%) ESI-MS m/z calc. 560.1, found 561.1 (M+l)+; Retention time: 0.71 minutes as a colorless solid.
Reference： [1]Current Patent Assignee: VERTEX PHARMACEUTICALS (OLD) - WO2018/64632, 2018, A1 Location in patent: Paragraph 00350; 00351
  • 11
  • [ 51770-71-9 ]
  • 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid [ No CAS ]
  • N-(2,4-dimethoxyphenyl)sulfonyl-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 0.5 h 1.2: 16 h 2.1: potassium carbonate / dimethyl sulfoxide / 15 h / 130 °C
Reference： [1]Current Patent Assignee: VERTEX PHARMACEUTICALS (OLD) - WO2018/64632, 2018, A1
  • 12
  • [ 51770-71-9 ]
  • N-acetyl-2,4-dimethoxy-6-[(triisopropylsilanyl)-ethynyl]-benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: zinc(II) chloride / 20 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; silver carbonate; lithium acetate / 1,2-dichloro-ethane / 12 h / 100 °C
Reference： [1]Hou, Hongcen; Zhao, Yongli; Pu, Shouzhi; Chen, Junmin [Organic and Biomolecular Chemistry, 2019, vol. 17, # 11, p. 2948 - 2953]
  • 13
  • [ 51770-71-9 ]
  • N-acetyl-4,6-dimethoxy-2-(4-methylphenylsulfonamido)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: zinc(II) chloride / 23 °C 2: bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; silver carbonate; acetic acid / 1,2-dichloro-ethane / 12 h / 80 °C
Reference： [1]Hou, Hongcen; Zhao, Yongli; Sheng, Shouri; Chen, Junmin [Advanced Synthesis and Catalysis, 2019, vol. 361, # 18, p. 4393 - 4398]
  • 14
  • [ 51770-71-9 ]
  • C17H23NO6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine; dmap / dichloromethane / 2 h / 20 °C / Inert atmosphere; Schlenk technique 2.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere; Schlenk technique 2.2: 2 h / Inert atmosphere; Schlenk technique
Reference： [1]Chaki, Bijan Mohon; Takenaka, Kazuhiro; Zhu, Linpeng; Tsujihara, Tetsuya; Takizawa, Shinobu; Sasai, Hiroaki [Advanced Synthesis and Catalysis, 2020, vol. 362, # 7, p. 1537 - 1547]
  • 15
  • [ 24424-99-5 ]
  • [ 51770-71-9 ]
  • C13H19NO6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; triethylamine In dichloromethane at 20℃; for 2h; Inert atmosphere; Schlenk technique;
Reference： [1]Chaki, Bijan Mohon; Takenaka, Kazuhiro; Zhu, Linpeng; Tsujihara, Tetsuya; Takizawa, Shinobu; Sasai, Hiroaki [Advanced Synthesis and Catalysis, 2020, vol. 362, # 7, p. 1537 - 1547]
  • 16
  • [ 626-67-5 ]
  • [ 51770-71-9 ]
  • 2,4-dimethoxy-N-(piperidin-1-ylmethylene)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With tetra-(n-butyl)ammonium iodide In ethanol at 20℃; for 12h; Electrochemical reaction; Inert atmosphere; regioselective reaction;
Reference： [1]Huang, Binbin; Yang, Chao; Zhou, Jia; Xia, Wujiong [Chemical Communications, 2020, vol. 56, # 37, p. 5010 - 5013]
  • 17
  • [ 120-23-0 ]
  • [ 51770-71-9 ]
  • N-((2,4-dimethoxyphenyl)sulfonyl)-2-(naphthalen-2-yloxy)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; for 12h; Inert atmosphere;
Reference： [1]Wang, Pingyuan; Luchowska-Stańska, Urszula; Van Basten, Boy; Chen, Haiying; Liu, Zhiqing; Wiejak, Jolanta; Whelan, Padraic; Morgan, David; Lochhead, Emma; Barker, Graeme; Rehmann, Holger; Yarwood, Stephen J.; Zhou, Jia [Journal of Medicinal Chemistry, 2020, vol. 63, # 10, p. 5159 - 5184]
  • 18
  • [ 51770-71-9 ]
  • C15H21NO6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: zinc(II) chloride / 20 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate / toluene / 100 °C 3: potassium carbonate / 60 °C
Reference： [1]Ma, Yao; Li, Xueyuan; Pei, Yameng; Ye, Jingjia; Wei, Xiduan; Yang, Jingshu; Si, Guangxu; Tian, Jingyuan; Dong, Yi; Liu, Gang [European Journal of Medicinal Chemistry, 2020, vol. 204]
  • 19
  • [ 51770-71-9 ]
  • butyl 2-(5,7-dimethoxy-1,1-dioxido-2-(4-(trifluoromethyl)benzoyl)-2,3-dihydrobenzo[d]isothiazol-3-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: zinc(II) chloride / 20 °C 2: dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper diacetate / toluene / 100 °C 3: potassium carbonate / 60 °C 4: triethylamine / dichloromethane / 20 °C
Reference： [1]Ma, Yao; Li, Xueyuan; Pei, Yameng; Ye, Jingjia; Wei, Xiduan; Yang, Jingshu; Si, Guangxu; Tian, Jingyuan; Dong, Yi; Liu, Gang [European Journal of Medicinal Chemistry, 2020, vol. 204]
  • 20
  • [ 51770-71-9 ]
  • 2-(3-methoxyphenyl)-2-(4-nitroindolin-1-yl)acetic acid [ No CAS ]
  • C25H25N3O8S [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 4h;
Reference： [1]Zhou, Hai-Shan; Hu, Lv-Bin; Zhang, Han; Shan, Wen-Xin; Wang, Yan; Li, Xue; Liu, Tian; Zhao, Jing; You, Qi-Dong; Jiang, Zheng-Yu [Journal of Medicinal Chemistry, 2020, vol. 63, # 19, p. 11149 - 11168]

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Amines

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Acetal Formation • Acidity of Phenols • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Decomposition of Arenediazonium Salts to Give Phenols • Deprotonation of Methylbenzene • Diazo Coupling • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Enamine Formation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Halogenation of Phenols • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Kolbe-Schmitt Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Pechmann Coumarin Synthesis • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Ugi Reaction • Vilsmeier-Haack Reaction
Historical Records

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