(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

C17H12ClF3N2O2S2 — CID 2819140

IUPAC(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESCS/C(Nc1cccc(C(F)(F)F)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S2/c1-26-16(23-13-4-2-3-11(9-13)17(19,20)21)15(10-22)27(24,25)14-7-5-12(18)6-8-14/h2-9,23H,1H3/b16-15-
InChIKeyOIDZPEDDRCNOLM-NXVVXOECSA-N
MW432.88 g/mol
LogP5.30
Rot. Bonds5

About (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 2819140) has the molecular formula C17H12ClF3N2O2S2 and a molecular weight of 432.88 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID2819140
Molecular FormulaC17H12ClF3N2O2S2
Molecular Weight432.88 g/mol
Exact Mass432.00
IUPAC Name(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESCS/C(Nc1cccc(C(F)(F)F)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O2S2/c1-26-16(23-13-4-2-3-11(9-13)17(19,20)21)15(10-22)27(24,25)14-7-5-12(18)6-8-14/h2-9,23H,1H3/b16-15-
InChIKeyOIDZPEDDRCNOLM-NXVVXOECSA-N
XLogP5.30
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenylsulfonyl)-2-methyl-N-(3-(trifluoromethyl)phenyl)propanamide
CID 44569507
2-(4-chlorophenylsulfonyl)-2-methyl-N-(4-(trifluoromethyl)phenyl)propanamide
CID 44569508
N-(4-chloro-3-(trifluoromethyl)phenyl)-2-(4-chlorophenylsulfonyl)-2-methylpropanamide
CID 25181480
Ap4A-IN-1
CID 132274427
(Z)-2-(benzenesulfonyl)-3-propylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274432
(Z)-2-(benzenesulfonyl)-3-isopropylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274433
(Z)-2-(benzenesulfonyl)-3-benzylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 132274434
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-(2-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819192
N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819361
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-methylanilino)prop-2-enenitrile
CID 2819167
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 2819217
(Z)-2-(benzenesulfonyl)-3-[3,5-bis(trifluoromethyl)anilino]-3-ethylsulfanylprop-2-enenitrile
CID 132274431

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 2819140) is (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is CS/C(Nc1cccc(C(F)(F)F)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is OIDZPEDDRCNOLM-NXVVXOECSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S2/c1-26-16(23-13-4-2-3-11(9-13)17(19,20)21)15(10-22)27(24,25)14-7-5-12(18)6-8-14/h2-9,23H,1H3/b16-15-.
What are the key properties of (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 432.88 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 2819140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).