2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C21H16FN3O2S — CID 59007900

IUPAC2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C21H16FN3O2S/c22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h1-13H,(H,24,25)(H2,23,26,27)/b12-7+
InChIKeyDUELRCOKXDCVQL-KPKJPENVSA-N
MW393.44 g/mol
LogP4.19
Rot. Bonds4

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

2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59007900) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID59007900
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C21H16FN3O2S/c22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h1-13H,(H,24,25)(H2,23,26,27)/b12-7+
InChIKeyDUELRCOKXDCVQL-KPKJPENVSA-N
XLogP4.19
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.19
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-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 59007900) is 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is DUELRCOKXDCVQL-KPKJPENVSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-16-9-5-14(6-10-16)7-12-21-24-18-11-8-15(13-19(18)25-21)17-3-1-2-4-20(17)28(23,26)27/h1-13H,(H,24,25)(H2,23,26,27)/b12-7+.
What are the key properties of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59007900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).