2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid

C16H14N2O4S — CID 16646032

IUPAC2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H14N2O4S/c1-10-2-5-12(6-3-10)23(21,22)9-15-17-13-7-4-11(16(19)20)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyCHQGJRGAXDRBPT-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.54
Rot. Bonds4

About 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid

2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 16646032) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID16646032
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H14N2O4S/c1-10-2-5-12(6-3-10)23(21,22)9-15-17-13-7-4-11(16(19)20)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyCHQGJRGAXDRBPT-UHFFFAOYSA-N
XLogP2.54
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid (CID 16646032) is 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid is Cc1ccc(S(=O)(=O)Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CHQGJRGAXDRBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10-2-5-12(6-3-10)23(21,22)9-15-17-13-7-4-11(16(19)20)8-14(13)18-15/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid?
2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).