1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone

C16H14N2O3S — CID 3238921

IUPAC1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15-6-4-3-5-14(15)17-16(18)12(2)19/h3-10H,1-2H3
InChIKeyNQWJXAQPRNHHMJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.78
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone

1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone (PubChem CID 3238921) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone
PubChem CID3238921
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15-6-4-3-5-14(15)17-16(18)12(2)19/h3-10H,1-2H3
InChIKeyNQWJXAQPRNHHMJ-UHFFFAOYSA-N
XLogP2.78
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
4-[2-(Benzimidazol-1-Yl)ethanoyl]benzenesulfonamide
CID 127045752
1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
CID 804705
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
1-(1-phenethyl-1H-1,3-benzimidazol-2-yl)-1-ethanone
CID 3748671
1-(Mesitylsulfonyl)-1H-benzimidazole
CID 576712
1-(Toluene-4-sulfonyl)-1H-benzoimidazole
CID 746711
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
1-(4-Fluoro-3-methylbenzenesulfonyl)-2-[(1E)-2-[4-(methylsulfanyl)phenyl]ethenyl]-1H-1,3-benzodiazole
CID 16034073
1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 16812383
N-Cyclohexyl-N-methyl-4-(2-methyl-benzoimidazol-1-ylmethyl)-benzenesulfonamide
CID 44284466
4-(1-Methylbenzimidazol-2-yl)benzenesulfonamide
CID 67472718

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone (CID 3238921) is 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone is CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone?
The InChIKey is NQWJXAQPRNHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11-7-9-13(10-8-11)22(20,21)18-15-6-4-3-5-14(15)17-16(18)12(2)19/h3-10H,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone?
1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethanone is sourced from PubChem (CID 3238921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).