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

C29H33N3O4S — CID 10414301

IUPAC2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(C)S(=O)(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-6-11-28-30-26-17-16-23(31(3)37(35,36)18-5-2)19-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19H,4-6,11,18,20H2,1-3H3,(H,33,34)
InChIKeyWMFUISBCAOLGDW-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.97
Rot. Bonds11

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

2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10414301) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10414301
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(C)S(=O)(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-6-11-28-30-26-17-16-23(31(3)37(35,36)18-5-2)19-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19H,4-6,11,18,20H2,1-3H3,(H,33,34)
InChIKeyWMFUISBCAOLGDW-UHFFFAOYSA-N
XLogP5.97
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 10414301) is 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N(C)S(=O)(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WMFUISBCAOLGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-6-11-28-30-26-17-16-23(31(3)37(35,36)18-5-2)19-27(26)32(28)20-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29(33)34/h7-10,12-17,19H,4-6,11,18,20H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-[methyl(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 519.67 g/mol, XLogP of 5.97, 11 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(propylsulfonyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10414301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).