(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile

C15H10ClNO2S — CID 738115

IUPAC(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10ClNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+
InChIKeyXXQWGNZCCQXAFY-XNTDXEJSSA-N
MW303.77 g/mol
LogP3.68
Rot. Bonds3

About (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 738115) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID738115
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10ClNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+
InChIKeyXXQWGNZCCQXAFY-XNTDXEJSSA-N
XLogP3.68
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((4-Chlorophenylsulfonyl)methyl)benzonitrile
CID 2819005
p-Chlorobenzyl-p-chlorophenyl sulfone
CID 96162
1-(Benzenesulfinylmethyl)-4-chlorobenzene
CID 228204
1-[(4-Chlorophenyl)methylsulfinyl]-4-methylbenzene
CID 44522627
2-[[(4-Chlorophenyl)methyl]sulfonyl]acetonitrile
CID 2778425
1-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-4-chlorobenzene
CID 13433971
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-1,2-dichlorobenzene
CID 44138127
Benzene, 2,4-dichloro-1-[(1Z)-2-chloro-2-(phenylsulfonyl)ethenyl]-
CID 44593044
4-[(4-Chlorophenyl)methylsulfanyl]benzonitrile
CID 55471034
(E)-1-Chloro-4-(2-tosylvinyl)benzene
CID 10979228
Malononitrile, (p-(p-chlorobenzylthio)benzylidene)-
CID 58844
p-Chlorobenzyl-p-chlorophenyl sulfoxide
CID 312171

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile (CID 738115) is (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is XXQWGNZCCQXAFY-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 303.77 g/mol, XLogP of 3.68, 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-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 738115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).