3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile

C17H16N2O2S2 — CID 3736503

IUPAC3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
SMILESCSC(Nc1ccccc1)=C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O2S2/c1-13-8-10-15(11-9-13)23(20,21)16(12-18)17(22-2)19-14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyZTLISWHDZCAMBQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.94
Rot. Bonds5

About 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile

3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile (PubChem CID 3736503) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
PubChem CID3736503
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
SMILESCSC(Nc1ccccc1)=C(C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N2O2S2/c1-13-8-10-15(11-9-13)23(20,21)16(12-18)17(22-2)19-14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyZTLISWHDZCAMBQ-UHFFFAOYSA-N
XLogP3.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.94
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

(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
CID 10967511
2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
CID 70150368
(E)-2-(benzenesulfonyl)-3-[(2-chlorophenyl)methylsulfanyl]-3-(3-methylanilino)prop-2-enenitrile
CID 2135952
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
CID 23656200
N-phenylacetamide;toluene
CID 175205531
1-methyl-1-(4-methylphenyl)sulfonyl-3-phenylurea
CID 15716439
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928
(E)-2-(benzenesulfonyl)-3-(2,6-dimethylanilino)-3-[(3-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257393
2-[(4-methylphenyl)sulfonylamino]-N-phenylpropanamide
CID 5205930
2-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7747387

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile (CID 3736503) is 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile is CSC(Nc1ccccc1)=C(C#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
The InChIKey is ZTLISWHDZCAMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-13-8-10-15(11-9-13)23(20,21)16(12-18)17(22-2)19-14-6-4-3-5-7-14/h3-11,19H,1-2H3.
What are the key properties of 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile?
3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile has a molecular weight of 344.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 3736503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).