2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole

C21H17ClN2O2S — CID 70695120

IUPAC2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H17ClN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24)
InChIKeyWSRNACDNBXDTGA-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.34
Rot. Bonds4

About 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole

2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole (PubChem CID 70695120) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole
PubChem CID70695120
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C21H17ClN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24)
InChIKeyWSRNACDNBXDTGA-UHFFFAOYSA-N
XLogP5.34
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole (CID 70695120) is 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole is CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(-c4ccccc4)c3)[nH]c2c1.
What is the InChIKey of 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole?
The InChIKey is WSRNACDNBXDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-2-27(25,26)16-9-11-19-20(13-16)24-21(23-19)15-8-10-18(22)17(12-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,23,24).
What are the key properties of 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole?
2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole has a molecular weight of 396.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-phenylphenyl)-6-ethylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 70695120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).