5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one

C15H13ClN2O3S — CID 46232781

IUPAC5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C15H13ClN2O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyZWVXEDURRJDRFT-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.84
Rot. Bonds2

About 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one

5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one (PubChem CID 46232781) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
PubChem CID46232781
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C15H13ClN2O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19)
InChIKeyZWVXEDURRJDRFT-UHFFFAOYSA-N
XLogP2.84
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one (CID 46232781) is 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one is Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C.
What is the InChIKey of 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
The InChIKey is ZWVXEDURRJDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-9-3-5-12(7-10(9)2)22(20,21)18-14-8-11(16)4-6-13(14)17-15(18)19/h3-8H,1-2H3,(H,17,19).
What are the key properties of 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one?
5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one has a molecular weight of 336.80 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,4-dimethylphenyl)sulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 46232781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).