[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate

C22H13Cl2N3O3S — CID 126076073

IUPAC[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13Cl2N3O3S/c23-16-5-8-18(9-6-16)31(28,29)30-21-10-7-17(24)12-14(21)11-15(13-25)22-26-19-3-1-2-4-20(19)27-22/h1-12H,(H,26,27)/b15-11+
InChIKeyXEKWMBWBLIWRBF-RVDMUPIBSA-N
MW470.34 g/mol
LogP5.70
Rot. Bonds5

About [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate

[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate (PubChem CID 126076073) has the molecular formula C22H13Cl2N3O3S and a molecular weight of 470.34 g/mol. Its IUPAC name is [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
PubChem CID126076073
Molecular FormulaC22H13Cl2N3O3S
Molecular Weight470.34 g/mol
Exact Mass469.01
IUPAC Name[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13Cl2N3O3S/c23-16-5-8-18(9-6-16)31(28,29)30-21-10-7-17(24)12-14(21)11-15(13-25)22-26-19-3-1-2-4-20(19)27-22/h1-12H,(H,26,27)/b15-11+
InChIKeyXEKWMBWBLIWRBF-RVDMUPIBSA-N
XLogP5.70
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.70
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-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
CID 126071085
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126050353
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate (CID 126076073) is [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate is N#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate?
The InChIKey is XEKWMBWBLIWRBF-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H13Cl2N3O3S/c23-16-5-8-18(9-6-16)31(28,29)30-21-10-7-17(24)12-14(21)11-15(13-25)22-26-19-3-1-2-4-20(19)27-22/h1-12H,(H,26,27)/b15-11+.
What are the key properties of [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate?
[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate has a molecular weight of 470.34 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126076073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).