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

C27H29N3O4S — CID 44570216

IUPAC2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H29N3O4S/c1-3-5-10-26-29-24-17-21(35(33,34)28-4-2)15-16-25(24)30(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(31)32/h6-9,11-17,28H,3-5,10,18H2,1-2H3,(H,31,32)
InChIKeyCXVYUQFMHJTBDM-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.09
Rot. Bonds10

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

2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44570216) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44570216
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(S(=O)(=O)NCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H29N3O4S/c1-3-5-10-26-29-24-17-21(35(33,34)28-4-2)15-16-25(24)30(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(31)32/h6-9,11-17,28H,3-5,10,18H2,1-2H3,(H,31,32)
InChIKeyCXVYUQFMHJTBDM-UHFFFAOYSA-N
XLogP5.09
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44570216) is 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(S(=O)(=O)NCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CXVYUQFMHJTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-5-10-26-29-24-17-21(35(33,34)28-4-2)15-16-25(24)30(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27(31)32/h6-9,11-17,28H,3-5,10,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 491.61 g/mol, XLogP of 5.09, 10 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-(ethylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44570216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).