2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid

C17H15N3O4S — CID 167595416

IUPAC2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncc(S(N)(=O)=O)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C17H15N3O4S/c1-10-6-7-13-12(8-10)16(15(9-19-13)25(18,23)24)20-14-5-3-2-4-11(14)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)(H2,18,23,24)
InChIKeyZHQVSMSGPJGGAK-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.63
Rot. Bonds4

About 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid

2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid (PubChem CID 167595416) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
PubChem CID167595416
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncc(S(N)(=O)=O)c(Nc3ccccc3C(=O)O)c2c1
InChIInChI=1S/C17H15N3O4S/c1-10-6-7-13-12(8-10)16(15(9-19-13)25(18,23)24)20-14-5-3-2-4-11(14)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)(H2,18,23,24)
InChIKeyZHQVSMSGPJGGAK-UHFFFAOYSA-N
XLogP2.63
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-6-methylquinolin-4-yl)amino]benzoic acid
CID 167600659
2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649554
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
acetonitrile;2-aminobenzoic acid;tert-butyl 4-(4-chloro-6-methylquinoline-3-carbonyl)piperazine-1-carboxylate;2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649553
4-(2-chloroanilino)-6-methoxyquinoline-3-carboxylic acid;hydrochloride
CID 18590638
6-methyl-4-N-phenylquinoline-3,4-diamine
CID 142830758
2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid
CID 155235631
4-(2-carboxyanilino)-6-(1H-indol-5-yloxy)quinoline-3-carboxylic acid
CID 155245846
4-(4-methylanilino)quinoline-3-sulfonic acid
CID 15306585
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
2-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108803274

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid (CID 167595416) is 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid is Cc1ccc2ncc(S(N)(=O)=O)c(Nc3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid?
The InChIKey is ZHQVSMSGPJGGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-6-7-13-12(8-10)16(15(9-19-13)25(18,23)24)20-14-5-3-2-4-11(14)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)(H2,18,23,24).
What are the key properties of 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid?
2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-3-sulfamoylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 167595416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).