109903-35-7|4-Amino-N-methylbenzenemethanesulfonamide| Ambeed

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Structure of 109903-35-7

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Quality Control of [ 109903-35-7 ] Purity: 98% SDS Specification

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Product Details of [ 109903-35-7 ]

CAS No. :	109903-35-7
Formula :	C₈H₁₂N₂O₂S
M.W :	200.26
SMILES Code :	O=S(CC1=CC=C(N)C=C1)(NC)=O
MDL No. :	MFCD00671697
InChI Key :	CIWNHTXCBHTWRV-UHFFFAOYSA-N
Pubchem ID :	2778131

Safety of [ 109903-35-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H301-H317-H320
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P310+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P405-P501
Class:	6.1
UN#:	2811
Packing Group:	Ⅲ

Computational Chemistry of [ 109903-35-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	3
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	52.39
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	80.57 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.63
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.14
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.25
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.12
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.04
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.42

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.31
Solubility	9.73 mg/ml ; 0.0486 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.39
Solubility	8.19 mg/ml ; 0.0409 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-2.81
Solubility	0.309 mg/ml ; 0.00154 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-7.42 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	1.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.08

Application In Synthesis of [ 109903-35-7 ]

* 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 [ 109903-35-7 ]

[ 109903-35-7 ] Synthesis Path-Downstream 1~41

1
[ 109903-35-7 ]
[ 143321-92-0 ]

References: [1]Tetrahedron Letters,1992,vol. 33,p. 8011 - 8014.

2
[ 109903-35-7 ]
C₈H₁₁N₃O₃S [ No CAS ]

References: [1]Tetrahedron Letters,1995,vol. 36,p. 6227 - 6230.

3
[ 109903-35-7 ]
[ 180058-71-3 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; sodium hydrogencarbonate; In methanol; dichloromethane;	EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCl3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
	With bromine; sodium hydrogencarbonate; In methanol; dichloromethane;	EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
	With bromine; sodium hydrogencarbonate; In methanol; dichloromethane;	EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta 7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).

	With bromine; sodium hydrogencarbonate; In methanol; dichloromethane;	EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene. chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCl3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).
	With bromine; sodium hydrogencarbonate; In methanol; dichloromethane;	EXAMPLE 48 2,6-Dibromo-<strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> To a stirred solution of <strong>[109903-35-7]4-methylaminosulfonylmethylaniline</strong> (10 g) in a mixture of methylene chloride (100 mL) and methanol (200 mL) was added sodium bicarbonate (12.6 g) followed by bromine (16 g) in methylene chloride (80 mL). Then the reaction mixture was evaporated in vacuo and the residue partitioned between ethyl acetate (200 mL) and water (100 mL). The ethyl acetate phase was washed with water and brine then dried and evaporated to give the title compound as a brown solid (17.1 g). mp 155-157 C. 1 H NMR (CDCL3) delta7.4 (s, 2H), 4.6 (bs, 2H), 4.1 (m, 3H), 2.75 (d, 3H).

References: [1]Tetrahedron Letters,1996,vol. 37,p. 4289 - 4292.
[2]Patent: US5545644,1996,A .
[3]Patent: US5578612,1996,A .
[4]Patent: US5559246,1996,A .
[5]Patent: US5559129,1996,A .
[6]Patent: US5607951,1997,A .

4
[ 109903-35-7 ]
4-Hydrazino-N-methylbenzenemethanesulphonamide hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		C-(4-hydrazino-phenyl)-n-methyl-methanesulfonamide hydrochloride: A solution of sodium nitrite (7.6 g, 110 mmol) in water was added dropwise to a suspension of C-(4-aminophenyl)-N-methyl-methanesulfonamide (20 g, 100 mmol) in concentrated hydrochloric acid (106 mL) at -10 C. The resulting mixture was stirred at -5 C. for 30 minutes and filtered into a pre-cooled flask. The solution was added dropwise to a cooled and stirred solution of tin chloride dihydrate (90.3 g, 400 mmol) in concentrated hydrochloric acid (106 mL) at -5 C. The resulting suspension was warmed to ambient temperature, filtered and the solid product was washed with ether and hexane, dried under vacuum to give the title compound. 1H-NMR (300 MHz, DMSO-d6) delta 10.30 (s, 3H), 7.24 (d, J=8.4 Hz, 2H), 6.94 (d, J=8.4 Hz, 2H), 4.22 (s, 2H), 2.50 (s, 3H). LC-MS (m/z): 216 (M+1)+.

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 9192 - 9202.
[2]Patent: US2008/103189,2008,A1 .Location in patent: Page/Page column 35.
[3]Asian Journal of Chemistry,2012,vol. 24,p. 1191 - 1194.

5
[ 109903-35-7 ]
[ 151140-66-8 ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 677 - 690.

6
[ 85952-29-0 ]
[ 109903-35-7 ]

References: [1]Heterocycles,2000,vol. 53,p. 665 - 673.

7
[ 109903-35-7 ]
4-methylsulfamoylmethyl-benzenediazonium; chloride [ No CAS ]

References: [1]Heterocycles,2000,vol. 53,p. 665 - 673.

8
[ 109903-35-7 ]
[ 222036-33-1 ]
N-methyl-(4-[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)methanesulfonamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 4339 - 4358.

9
[ 109903-35-7 ]
[ 264909-30-0 ]

References: [1]Heterocycles,2000,vol. 53,p. 665 - 673.

10
[ 109903-35-7 ]
[ 103628-55-3 ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 677 - 690.

11
[ 109903-35-7 ]
[ 1027855-95-3 ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 677 - 690.

12
[ 109903-35-7 ]
C-(3-{2-[3-(benzylamino-methyl)-pyrrolidin-1-yl]-ethyl}-1H-indol-5-yl)-N-methyl-methanesulfonamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 677 - 690.

13
[ 109903-35-7 ]
[ 1027909-92-7 ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 677 - 690.

14
[ 109903-35-7 ]
avitriptan [ No CAS ]

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 9192 - 9202.
[2]Journal of Organic Chemistry,1997,vol. 62,p. 9192 - 9202.

15
[ 109903-35-7 ]
[ 151140-65-7 ]