(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile

C15H9Cl2NO2S — CID 733311

IUPAC(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9Cl2NO2S/c16-12-7-6-11(15(17)9-12)8-14(10-18)21(19,20)13-4-2-1-3-5-13/h1-9H/b14-8+
InChIKeyYLIMOSOKIMUSCO-RIYZIHGNSA-N
MW338.22 g/mol
LogP4.33
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 733311) has the molecular formula C15H9Cl2NO2S and a molecular weight of 338.22 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID733311
Molecular FormulaC15H9Cl2NO2S
Molecular Weight338.22 g/mol
Exact Mass336.97
IUPAC Name(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9Cl2NO2S/c16-12-7-6-11(15(17)9-12)8-14(10-18)21(19,20)13-4-2-1-3-5-13/h1-9H/b14-8+
InChIKeyYLIMOSOKIMUSCO-RIYZIHGNSA-N
XLogP4.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
CID 2211452
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 733311) is (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is YLIMOSOKIMUSCO-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S/c16-12-7-6-11(15(17)9-12)8-14(10-18)21(19,20)13-4-2-1-3-5-13/h1-9H/b14-8+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 338.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 733311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).