2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

C30H27ClN4O4S — CID 15015261

IUPAC2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H27ClN4O4S/c1-2-3-8-28-32-26-17-18-27(34-40(38,39)23-15-13-22(31)14-16-23)33-29(26)35(28)19-20-9-11-21(12-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-18H,2-3,8,19H2,1H3,(H,33,34)(H,36,37)
InChIKeyIGSDQGBCTYQUAQ-UHFFFAOYSA-N
MW575.09 g/mol
LogP6.64
Rot. Bonds10

About 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 15015261) has the molecular formula C30H27ClN4O4S and a molecular weight of 575.09 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
PubChem CID15015261
Molecular FormulaC30H27ClN4O4S
Molecular Weight575.09 g/mol
Exact Mass574.14
IUPAC Name2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H27ClN4O4S/c1-2-3-8-28-32-26-17-18-27(34-40(38,39)23-15-13-22(31)14-16-23)33-29(26)35(28)19-20-9-11-21(12-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-18H,2-3,8,19H2,1H3,(H,33,34)(H,36,37)
InChIKeyIGSDQGBCTYQUAQ-UHFFFAOYSA-N
XLogP6.64
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 67910085
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (CID 15015261) is 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is IGSDQGBCTYQUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4S/c1-2-3-8-28-32-26-17-18-27(34-40(38,39)23-15-13-22(31)14-16-23)33-29(26)35(28)19-20-9-11-21(12-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-18H,2-3,8,19H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 575.09 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15015261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).