2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C21H18ClN3O2S — CID 53345760

IUPAC2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C21H18ClN3O2S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)28(23,26)27/h1-7,9-10,12-13H,8,11H2,(H,24,25)(H2,23,26,27)
InChIKeyKVEBPPCEJAQDKX-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 53345760) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID53345760
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C21H18ClN3O2S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)28(23,26)27/h1-7,9-10,12-13H,8,11H2,(H,24,25)(H2,23,26,27)
InChIKeyKVEBPPCEJAQDKX-UHFFFAOYSA-N
XLogP4.32
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 53345760) is 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3cccc(Cl)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is KVEBPPCEJAQDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-16-5-3-4-14(12-16)8-11-21-24-18-10-9-15(13-19(18)25-21)17-6-1-2-7-20(17)28(23,26)27/h1-7,9-10,12-13H,8,11H2,(H,24,25)(H2,23,26,27).
What are the key properties of 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 53345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).