N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide

C40H40N10O9S2 — CID 158300982

IUPACN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H19N5O4S.C12H11N3O2.C8H10N2O3S/c1-12-3-5-14(6-4-12)17-11-22-19(21)18(24-17)20(27)23-15-7-9-16(10-8-15)30(28,29)25-13(2)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h3-11H,1-2H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,13,14)(H,16,17);2-5H,9H2,1H3,(H,10,11)
InChIKeyGMMLEKCOAQTCAT-UHFFFAOYSA-N
MW868.95 g/mol
LogP3.94
Rot. Bonds9

About N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide

N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide (PubChem CID 158300982) has the molecular formula C40H40N10O9S2 and a molecular weight of 868.95 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide
PubChem CID158300982
Molecular FormulaC40H40N10O9S2
Molecular Weight868.95 g/mol
Exact Mass868.24
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C20H19N5O4S.C12H11N3O2.C8H10N2O3S/c1-12-3-5-14(6-4-12)17-11-22-19(21)18(24-17)20(27)23-15-7-9-16(10-8-15)30(28,29)25-13(2)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h3-11H,1-2H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,13,14)(H,16,17);2-5H,9H2,1H3,(H,10,11)
InChIKeyGMMLEKCOAQTCAT-UHFFFAOYSA-N
XLogP3.94
TPSA322.50 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.95
LogP ≤ 53.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 90313440
5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67410788
3-amino-N-(3-fluoro-4-sulfamoylphenyl)-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816570
N-[4-(acetylsulfamoyl)-3-fluorophenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816678
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(3-fluoro-4-methylphenyl)pyrazine-2-carboxamide
CID 156817005
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-[2-[(4-amino-2-fluorophenyl)sulfonylamino]-2-oxoethyl]phenyl]pyrazine-2-carboxylic acid
CID 166696484
[[4-[[3-Amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorophenyl]sulfonyloxy-methylphosphoryl] 4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]-2-fluorobenzenesulfonate
CID 175401234
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-{3-[(3-methoxypropyl)amino]propyl}phenyl)-N-pyridin-3-ylpyrazine-2-carboxamide mono-besylate
CID 53327175
3-amino-6-[4-[3-(3-methoxypropylamino)propyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;4-methylbenzenesulfonic acid
CID 53327176
5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408396

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide (CID 158300982) is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(N)cc1.CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide?
The InChIKey is GMMLEKCOAQTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S.C12H11N3O2.C8H10N2O3S/c1-12-3-5-14(6-4-12)17-11-22-19(21)18(24-17)20(27)23-15-7-9-16(10-8-15)30(28,29)25-13(2)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h3-11H,1-2H3,(H2,21,22)(H,23,27)(H,25,26);2-6H,1H3,(H2,13,14)(H,16,17);2-5H,9H2,1H3,(H,10,11).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide?
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide has a molecular weight of 868.95 g/mol, XLogP of 3.94, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-(4-aminophenyl)sulfonylacetamide is sourced from PubChem (CID 158300982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).