(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile

C16H13ClN2O2S2 — CID 15626450

IUPAC(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(Nc1ccccc1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S2/c1-22-16(19-13-5-3-2-4-6-13)15(11-18)23(20,21)14-9-7-12(17)8-10-14/h2-10,19H,1H3/b16-15-
InChIKeyQEVYKAJXMYQLIG-NXVVXOECSA-N
MW364.88 g/mol
LogP4.28
Rot. Bonds5

About (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile

(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile (PubChem CID 15626450) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
PubChem CID15626450
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(Nc1ccccc1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S2/c1-22-16(19-13-5-3-2-4-6-13)15(11-18)23(20,21)14-9-7-12(17)8-10-14/h2-10,19H,1H3/b16-15-
InChIKeyQEVYKAJXMYQLIG-NXVVXOECSA-N
XLogP4.28
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile (CID 15626450) is (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile is CS/C(Nc1ccccc1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The InChIKey is QEVYKAJXMYQLIG-NXVVXOECSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-22-16(19-13-5-3-2-4-6-13)15(11-18)23(20,21)14-9-7-12(17)8-10-14/h2-10,19H,1H3/b16-15-.
What are the key properties of (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
(Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile has a molecular weight of 364.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-(4-chlorophenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 15626450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).