2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid

C29H29N7O5S — CID 10603443

IUPAC2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C29H29N7O5S/c1-2-3-12-27-32-18-22(17-31-24-9-5-4-8-23(24)29(38)39)36(27)19-20-13-15-21(16-14-20)28(37)34-42(40,41)26-11-7-6-10-25(26)33-35-30/h4-11,13-16,18,31H,2-3,12,17,19H2,1H3,(H,34,37)(H,38,39)
InChIKeySKTCIXGMPLITJZ-UHFFFAOYSA-N
MW587.66 g/mol
LogP5.64
Rot. Bonds13

About 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid

2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid (PubChem CID 10603443) has the molecular formula C29H29N7O5S and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid
PubChem CID10603443
Molecular FormulaC29H29N7O5S
Molecular Weight587.66 g/mol
Exact Mass587.20
IUPAC Name2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C29H29N7O5S/c1-2-3-12-27-32-18-22(17-31-24-9-5-4-8-23(24)29(38)39)36(27)19-20-13-15-21(16-14-20)28(37)34-42(40,41)26-11-7-6-10-25(26)33-35-30/h4-11,13-16,18,31H,2-3,12,17,19H2,1H3,(H,34,37)(H,38,39)
InChIKeySKTCIXGMPLITJZ-UHFFFAOYSA-N
XLogP5.64
TPSA179.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
2-[[2-butyl-3-[4-(2-methoxy-2-oxoethyl)phenyl]imidazol-4-yl]methylamino]benzoic acid
CID 174323147
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-[[2-butyl-3-(3-methoxycarbonyl-2-methylphenyl)imidazol-4-yl]methylamino]benzoic acid
CID 174335207
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid (CID 10603443) is 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid is CCCCc1ncc(CNc2ccccc2C(=O)O)n1Cc1ccc(C(=O)NS(=O)(=O)c2ccccc2N=[N+]=[N-])cc1.
What is the InChIKey of 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid?
The InChIKey is SKTCIXGMPLITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O5S/c1-2-3-12-27-32-18-22(17-31-24-9-5-4-8-23(24)29(38)39)36(27)19-20-13-15-21(16-14-20)28(37)34-42(40,41)26-11-7-6-10-25(26)33-35-30/h4-11,13-16,18,31H,2-3,12,17,19H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid?
2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid has a molecular weight of 587.66 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 10603443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).