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

C33H33N3O4S — CID 15661929

IUPAC2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H33N3O4S/c1-4-5-10-32-34-30-20-17-26(35(3)41(39,40)27-18-11-23(2)12-19-27)21-31(30)36(32)22-24-13-15-25(16-14-24)28-8-6-7-9-29(28)33(37)38/h6-9,11-21H,4-5,10,22H2,1-3H3,(H,37,38)
InChIKeyARPINTUOKAKGLJ-UHFFFAOYSA-N
MW567.71 g/mol
LogP6.93
Rot. Bonds10

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

2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15661929) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15661929
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC Name2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H33N3O4S/c1-4-5-10-32-34-30-20-17-26(35(3)41(39,40)27-18-11-23(2)12-19-27)21-31(30)36(32)22-24-13-15-25(16-14-24)28-8-6-7-9-29(28)33(37)38/h6-9,11-21H,4-5,10,22H2,1-3H3,(H,37,38)
InChIKeyARPINTUOKAKGLJ-UHFFFAOYSA-N
XLogP6.93
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
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-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15661929) is 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ARPINTUOKAKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-4-5-10-32-34-30-20-17-26(35(3)41(39,40)27-18-11-23(2)12-19-27)21-31(30)36(32)22-24-13-15-25(16-14-24)28-8-6-7-9-29(28)33(37)38/h6-9,11-21H,4-5,10,22H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 567.71 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15661929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).