[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate

C22H12Cl3N3O3S — CID 126071085

IUPAC[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H12Cl3N3O3S/c23-15-5-7-16(8-6-15)32(29,30)31-21-17(24)10-13(11-18(21)25)9-14(12-26)22-27-19-3-1-2-4-20(19)28-22/h1-11H,(H,27,28)/b14-9+
InChIKeyFLCRKCKFDPKJDN-NTEUORMPSA-N
MW504.78 g/mol
LogP6.35
Rot. Bonds5

About [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate

[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate (PubChem CID 126071085) has the molecular formula C22H12Cl3N3O3S and a molecular weight of 504.78 g/mol. Its IUPAC name is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
PubChem CID126071085
Molecular FormulaC22H12Cl3N3O3S
Molecular Weight504.78 g/mol
Exact Mass502.97
IUPAC Name[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H12Cl3N3O3S/c23-15-5-7-16(8-6-15)32(29,30)31-21-17(24)10-13(11-18(21)25)9-14(12-26)22-27-19-3-1-2-4-20(19)28-22/h1-11H,(H,27,28)/b14-9+
InChIKeyFLCRKCKFDPKJDN-NTEUORMPSA-N
XLogP6.35
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.35
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'}

Analyze [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate with MolForge

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Related Compounds

[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
CID 126076073
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] benzenesulfonate
CID 126072028
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate (CID 126071085) is [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate is N#C/C(=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate?
The InChIKey is FLCRKCKFDPKJDN-NTEUORMPSA-N. The full InChI is InChI=1S/C22H12Cl3N3O3S/c23-15-5-7-16(8-6-15)32(29,30)31-21-17(24)10-13(11-18(21)25)9-14(12-26)22-27-19-3-1-2-4-20(19)28-22/h1-11H,(H,27,28)/b14-9+.
What are the key properties of [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate?
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate has a molecular weight of 504.78 g/mol, XLogP of 6.35, 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]-2,6-dichlorophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126071085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).