2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

C22H17ClFN3O2S — CID 59007898

IUPAC2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C22H17ClFN3O2S/c1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h2-13,25H,1H3,(H,26,27)/b11-7+
InChIKeyOMZINXGWSYLCOS-YRNVUSSQSA-N
MW441.92 g/mol
LogP5.10
Rot. Bonds5

About 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide

2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 59007898) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID59007898
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C22H17ClFN3O2S/c1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h2-13,25H,1H3,(H,26,27)/b11-7+
InChIKeyOMZINXGWSYLCOS-YRNVUSSQSA-N
XLogP5.10
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 59007898) is 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)c(Cl)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is OMZINXGWSYLCOS-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-25-30(28,29)21-5-3-2-4-16(21)15-8-10-19-20(13-15)27-22(26-19)11-7-14-6-9-18(24)17(23)12-14/h2-13,25H,1H3,(H,26,27)/b11-7+.
What are the key properties of 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide?
2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 441.92 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59007898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).