3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide

C39H41N9O11S4 — CID 157289385

IUPAC3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H20N4O5S2.C12H11N3O2.C7H10N2O4S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-14(10,11)9-15(12,13)7-4-2-6(8)3-5-7/h3-10,12,24H,11H2,1-2H3,(H2,21,22);2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3
InChIKeyBAPWWKHIYJFMTO-UHFFFAOYSA-N
MW940.08 g/mol
LogP2.94
Rot. Bonds12

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide (PubChem CID 157289385) has the molecular formula C39H41N9O11S4 and a molecular weight of 940.08 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
PubChem CID157289385
Molecular FormulaC39H41N9O11S4
Molecular Weight940.08 g/mol
Exact Mass939.18
IUPAC Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H20N4O5S2.C12H11N3O2.C7H10N2O4S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-14(10,11)9-15(12,13)7-4-2-6(8)3-5-7/h3-10,12,24H,11H2,1-2H3,(H2,21,22);2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3
InChIKeyBAPWWKHIYJFMTO-UHFFFAOYSA-N
XLogP2.94
TPSA344.61 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.08
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;3-amino-6-(4-methylphenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazine-2-carboxamide;4-(trifluoromethylsulfonyl)aniline
CID 157605336
3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 160262717
3-Amino-6-[4-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid
CID 166696484
3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide
CID 161373962
3-Amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-2-pyrazinecarboxylic acid
CID 68532511
3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817300
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide
CID 157053802
3-Amino-6-(4-chlorophenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline
CID 157187430
Magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157209669
4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-methyloxetan-3-amine;N-(3-methyloxetan-3-yl)-4-nitrobenzenesulfonamide;4-nitrobenzenesulfonyl chloride
CID 157274554
4-Amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 157328397
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-2-methylpropanamide;N-(4-aminophenyl)sulfonyl-2-methylpropanamide;2-methyl-N-(4-nitrophenyl)sulfonylpropanamide;2-methylpropanoyl chloride;4-nitrobenzenesulfonamide
CID 157401959

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide?
The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide (CID 157289385) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide is CS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)NS(C)(=O)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide?
The InChIKey is BAPWWKHIYJFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2.C12H11N3O2.C7H10N2O4S2/c1-13-3-7-15(8-4-13)17-12-22-20(21)19(23-17)18(25)11-14-5-9-16(10-6-14)31(28,29)24-30(2,26)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-14(10,11)9-15(12,13)7-4-2-6(8)3-5-7/h3-10,12,24H,11H2,1-2H3,(H2,21,22);2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3.
What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide?
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide has a molecular weight of 940.08 g/mol, XLogP of 2.94, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 157289385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).