3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one

C14H11ClN2O3S — CID 134815279

IUPAC3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H11ClN2O3S/c15-11-6-7-12-13(8-11)17(14(18)16-12)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
InChIKeyJWZXUYKWSNOISR-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.36
Rot. Bonds3

About 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one

3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one (PubChem CID 134815279) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one
PubChem CID134815279
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H11ClN2O3S/c15-11-6-7-12-13(8-11)17(14(18)16-12)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
InChIKeyJWZXUYKWSNOISR-UHFFFAOYSA-N
XLogP2.36
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one?
The IUPAC name of 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one (CID 134815279) is 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one?
The canonical SMILES for 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one is O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one?
The InChIKey is JWZXUYKWSNOISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-11-6-7-12-13(8-11)17(14(18)16-12)21(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18).
What are the key properties of 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one?
3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one has a molecular weight of 322.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-5-chloro-1H-benzimidazol-2-one is sourced from PubChem (CID 134815279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).