2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H33N3O4S — CID 21479243

IUPAC2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(NCS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H33N3O4S/c1-3-4-9-32-35-30-19-16-26(34-22-41(39,40)27-17-10-23(2)11-18-27)20-31(30)36(32)21-24-12-14-25(15-13-24)28-7-5-6-8-29(28)33(37)38/h5-8,10-20,34H,3-4,9,21-22H2,1-2H3,(H,37,38)
InChIKeyDGJNSFUIPJPESP-UHFFFAOYSA-N
MW567.71 g/mol
LogP6.94
Rot. Bonds11

About 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 21479243) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID21479243
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC Name2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(NCS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H33N3O4S/c1-3-4-9-32-35-30-19-16-26(34-22-41(39,40)27-17-10-23(2)11-18-27)20-31(30)36(32)21-24-12-14-25(15-13-24)28-7-5-6-8-29(28)33(37)38/h5-8,10-20,34H,3-4,9,21-22H2,1-2H3,(H,37,38)
InChIKeyDGJNSFUIPJPESP-UHFFFAOYSA-N
XLogP6.94
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479207
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
(2S,3R)-3-[[2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]benzimidazol-5-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54417684
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-butyl-3-[[4-(2-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)benzimidazol-5-amine
CID 70368542
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-[[2-butyl-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54229278
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 21479243) is 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(NCS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DGJNSFUIPJPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-3-4-9-32-35-30-19-16-26(34-22-41(39,40)27-17-10-23(2)11-18-27)20-31(30)36(32)21-24-12-14-25(15-13-24)28-7-5-6-8-29(28)33(37)38/h5-8,10-20,34H,3-4,9,21-22H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 567.71 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 21479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).