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[ CAS No. 1996-51-6 ]

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type HazMat fee
Excepted Quantity Free
Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
Accessible (Haz class 3, 4, 5 or 8), International USD 133.00
3d Animation Molecule Structure of 1996-51-6
Chemical Structure| 1996-51-6
Chemical Structure| 1996-51-6
Structure of 1996-51-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1996-51-6 ]

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Alternatived Products of [ 1996-51-6 ]

Product Details of [ 1996-51-6 ]

CAS No. :1996-51-6 MDL No. :MFCD00042152
Formula : C6H5ClFNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :209.63 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1996-51-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.19
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.38 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.156 mg/ml ; 0.000744 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.286 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1996-51-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P332+P313-P362-P405-P501 UN#:3261
Hazard Statements:H302-H315-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1996-51-6 ]

* 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 [ 1996-51-6 ]

[ 1996-51-6 ] Synthesis Path-Downstream   1~32

YieldReaction ConditionsOperation in experiment
4-Nitro-3-chlor-benzolsulfonylfluorid, Hydrierung, Raney-Ni., A.;
  • 7
  • [ 1996-51-6 ]
  • <i>N</i>-(2-chloro-4-isobutylsulfamoyl-phenyl)-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 71 percent / pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h
  • 10
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(allylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 56 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 11
  • [ 1996-51-6 ]
  • <i>N</i>-(2-chloro-4-isobutylsulfamoyl-phenyl)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 50 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 12
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(diethylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 22 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 14
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(2-dimethylaminoethylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 15
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(cyclopropylmethyl-sulfamoyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 63 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 16
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(3-hydroxypropylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 29 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 17
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(3,3-dimethyl-butylsulfamoyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 76 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 18
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(pyrid-3-ylmethylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 19
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(pyrid-2-ylmethylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 75 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 20
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-(3-ethoxypropylaminosulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 84 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 21
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(pyrrolidin-3-ylsulfamoyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 22
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(3,4,5-trimethoxy-benzylsulfamoyl)-phenyl]-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h
  • 23
  • [ 1996-51-6 ]
  • <i>N</i>-(2-chloro-4-decylsulfamoyl-phenyl)-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine / acetonitrile / 24 h 2: pyridine / CH2Cl2 / 3 h 3: NaOH / methanol; H2O / 3 h
  • 24
  • [ 1996-51-6 ]
  • <i>N</i>-[4-(3-amino-cyclohexylsulfamoyl)-2-chloro-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 42 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 25
  • [ 1996-51-6 ]
  • <i>N</i>-{2-chloro-4-[2-(4-fluoro-phenyl)-ethylsulfamoyl]-phenyl}-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 87 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 26
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(3-diethylamino-propylsulfamoyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 27
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(2-pyrrolidin-1-yl-ethylsulfamoyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 29 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 28
  • [ 1996-51-6 ]
  • R-N-[2-chloro-4-((2-morpholinoethylamino)sulphonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 65 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 31
  • [ 1996-51-6 ]
  • <i>N</i>-[2-chloro-4-(4-pyridin-2-yl-piperazine-1-sulfonyl)-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 51 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
  • 32
  • [ 1996-51-6 ]
  • <i>N</i>-{2-chloro-4-[3-(2-oxo-pyrrolidin-1-yl)-propylsulfamoyl]-phenyl}-3,3,3-trifluoro-2-hydroxy-2-methyl-propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 / 16 h / 0 °C 2: 2 N HCl / methanol 3: 59 percent / p-(dimethylamino)pyridine / acetonitrile / 18 h
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