(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile

C22H16N4O2S — CID 70527963

IUPAC(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H16N4O2S/c23-14-13-19(16-7-3-1-4-8-16)17-11-12-20-21(15-17)26(22(24)25-20)29(27,28)18-9-5-2-6-10-18/h1-13,15H,(H2,24,25)/b19-13+
InChIKeyAMLVGFDHVAJXNQ-CPNJWEJPSA-N
MW400.46 g/mol
LogP3.81
Rot. Bonds4

About (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile

(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile (PubChem CID 70527963) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile
PubChem CID70527963
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile
SMILESN#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H16N4O2S/c23-14-13-19(16-7-3-1-4-8-16)17-11-12-20-21(15-17)26(22(24)25-20)29(27,28)18-9-5-2-6-10-18/h1-13,15H,(H2,24,25)/b19-13+
InChIKeyAMLVGFDHVAJXNQ-CPNJWEJPSA-N
XLogP3.81
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile (CID 70527963) is (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile is N#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile?
The InChIKey is AMLVGFDHVAJXNQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16N4O2S/c23-14-13-19(16-7-3-1-4-8-16)17-11-12-20-21(15-17)26(22(24)25-20)29(27,28)18-9-5-2-6-10-18/h1-13,15H,(H2,24,25)/b19-13+.
What are the key properties of (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile?
(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile has a molecular weight of 400.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 70527963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).