2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile

C18H17ClN2O4S2 — CID 70150368

IUPAC2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
SMILESCOc1cc(NC(SC)=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C18H17ClN2O4S2/c1-24-14-8-13(9-15(10-14)25-2)21-18(26-3)17(11-20)27(22,23)16-6-4-12(19)5-7-16/h4-10,21H,1-3H3
InChIKeyNCTUXUYXYPDHAK-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.30
Rot. Bonds7

About 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile (PubChem CID 70150368) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
PubChem CID70150368
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
SMILESCOc1cc(NC(SC)=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIInChI=1S/C18H17ClN2O4S2/c1-24-14-8-13(9-15(10-14)25-2)21-18(26-3)17(11-20)27(22,23)16-6-4-12(19)5-7-16/h4-10,21H,1-3H3
InChIKeyNCTUXUYXYPDHAK-UHFFFAOYSA-N
XLogP4.30
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile
CID 22622732
3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
CID 3736503
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
2-(4-chlorophenoxy)-N-(3,5-dimethoxyphenyl)-2-methylpropanamide
CID 848261
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978245
N-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869362
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
2-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 27449078

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile (CID 70150368) is 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile is COc1cc(NC(SC)=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile?
The InChIKey is NCTUXUYXYPDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-24-14-8-13(9-15(10-14)25-2)21-18(26-3)17(11-20)27(22,23)16-6-4-12(19)5-7-16/h4-10,21H,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile has a molecular weight of 424.93 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 70150368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).