4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

C21H23FN2O4S — CID 14953098

IUPAC4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23FN2O4S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(8-5-14)29(3,27)28/h4-10H,11-13H2,1-3H3,(H,25,26)
InChIKeySEVDAWVTRVHENK-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.67
Rot. Bonds7

About 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953098) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953098
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H23FN2O4S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(8-5-14)29(3,27)28/h4-10H,11-13H2,1-3H3,(H,25,26)
InChIKeySEVDAWVTRVHENK-UHFFFAOYSA-N
XLogP3.67
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953098) is 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is SEVDAWVTRVHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(8-5-14)29(3,27)28/h4-10H,11-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).