2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H25N3O4S — CID 44570214

IUPAC2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(N)(=O)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-3-8-24-27-22-15-19(33(26,31)32)13-14-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30/h4-7,9-15H,2-3,8,16H2,1H3,(H,29,30)(H2,26,31,32)
InChIKeyNJKPVLBTGVJZDQ-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.44
Rot. Bonds8

About 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 44570214) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID44570214
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(N)(=O)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-3-8-24-27-22-15-19(33(26,31)32)13-14-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30/h4-7,9-15H,2-3,8,16H2,1H3,(H,29,30)(H2,26,31,32)
InChIKeyNJKPVLBTGVJZDQ-UHFFFAOYSA-N
XLogP4.44
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
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2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
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2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
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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
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 44570214) is 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(N)(=O)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is NJKPVLBTGVJZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-2-3-8-24-27-22-15-19(33(26,31)32)13-14-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30/h4-7,9-15H,2-3,8,16H2,1H3,(H,29,30)(H2,26,31,32).
What are the key properties of 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 463.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).