[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate

C22H15N3O3S — CID 126072028

IUPAC[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H15N3O3S/c23-15-17(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)28-29(26,27)19-6-2-1-3-7-19/h1-14H,(H,24,25)/b17-14+
InChIKeyILRLWNCBHDMSSV-SAPNQHFASA-N
MW401.45 g/mol
LogP4.39
Rot. Bonds5

About [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate

[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate (PubChem CID 126072028) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
PubChem CID126072028
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H15N3O3S/c23-15-17(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)28-29(26,27)19-6-2-1-3-7-19/h1-14H,(H,24,25)/b17-14+
InChIKeyILRLWNCBHDMSSV-SAPNQHFASA-N
XLogP4.39
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
CID 126071085
3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
CID 94132511
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
CID 126076073
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate (CID 126072028) is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate?
The InChIKey is ILRLWNCBHDMSSV-SAPNQHFASA-N. The full InChI is InChI=1S/C22H15N3O3S/c23-15-17(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)28-29(26,27)19-6-2-1-3-7-19/h1-14H,(H,24,25)/b17-14+.
What are the key properties of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate?
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate has a molecular weight of 401.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126072028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).