3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

C37H41N3O5S — CID 67722643

IUPAC3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCN(c1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4)c(C(=O)O)c3C)c2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C37H41N3O5S/c1-5-7-12-24-39(46(43,44)30-19-17-29(45-4)18-20-30)28-16-22-32-34(25-28)40(35(38-32)15-8-6-2)33-23-21-31(27-13-10-9-11-14-27)36(26(33)3)37(41)42/h9-11,13-14,16-23,25H,5-8,12,15,24H2,1-4H3,(H,41,42)
InChIKeyVKMGLPSQXQXFCE-UHFFFAOYSA-N
MW639.82 g/mol
LogP8.44
Rot. Bonds14

About 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (PubChem CID 67722643) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.

Molecular Properties

Compound Name3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
PubChem CID67722643
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCN(c1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4)c(C(=O)O)c3C)c2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C37H41N3O5S/c1-5-7-12-24-39(46(43,44)30-19-17-29(45-4)18-20-30)28-16-22-32-34(25-28)40(35(38-32)15-8-6-2)33-23-21-31(27-13-10-9-11-14-27)36(26(33)3)37(41)42/h9-11,13-14,16-23,25H,5-8,12,15,24H2,1-4H3,(H,41,42)
InChIKeyVKMGLPSQXQXFCE-UHFFFAOYSA-N
XLogP8.44
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722243
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722912
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722199
N-butyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 35766210
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 139835004
2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67722671
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
N-[2-butyl-3-[2-methyl-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]benzimidazol-5-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrate
CID 67722599

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The IUPAC name of 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (CID 67722643) is 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.
What is the SMILES notation for 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The canonical SMILES for 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is CCCCCN(c1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4)c(C(=O)O)c3C)c2c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The InChIKey is VKMGLPSQXQXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-5-7-12-24-39(46(43,44)30-19-17-29(45-4)18-20-30)28-16-22-32-34(25-28)40(35(38-32)15-8-6-2)33-23-21-31(27-13-10-9-11-14-27)36(26(33)3)37(41)42/h9-11,13-14,16-23,25H,5-8,12,15,24H2,1-4H3,(H,41,42).
What are the key properties of 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid has a molecular weight of 639.82 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is sourced from PubChem (CID 67722643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).