2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid

C22H18N2O4S — CID 118559156

IUPAC2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-29(27,28)19-9-4-16(5-10-19)17-6-11-21-20(13-17)23-14-24(21)18-7-2-15(3-8-18)12-22(25)26/h2-11,13-14H,12H2,1H3,(H,25,26)
InChIKeyGHUWDDBLAHNIMD-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid

2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid (PubChem CID 118559156) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid
PubChem CID118559156
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C22H18N2O4S/c1-29(27,28)19-9-4-16(5-10-19)17-6-11-21-20(13-17)23-14-24(21)18-7-2-15(3-8-18)12-22(25)26/h2-11,13-14H,12H2,1H3,(H,25,26)
InChIKeyGHUWDDBLAHNIMD-UHFFFAOYSA-N
XLogP3.72
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid (CID 118559156) is 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid is CS(=O)(=O)c1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid?
The InChIKey is GHUWDDBLAHNIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-29(27,28)19-9-4-16(5-10-19)17-6-11-21-20(13-17)23-14-24(21)18-7-2-15(3-8-18)12-22(25)26/h2-11,13-14H,12H2,1H3,(H,25,26).
What are the key properties of 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid?
2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methylsulfonylphenyl)benzimidazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 118559156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).