(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile

C22H26ClN3O4S — CID 22622732

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile
SMILESCCC(C)(C)N/C(Nc1cc(OC)cc(OC)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-6-22(2,3)26-21(25-16-11-17(29-4)13-18(12-16)30-5)20(14-24)31(27,28)19-9-7-15(23)8-10-19/h7-13,25-26H,6H2,1-5H3/b21-20-
InChIKeyWBYFNUHLWLFMJK-MRCUWXFGSA-N
MW463.99 g/mol
LogP4.71
Rot. Bonds9

About (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile (PubChem CID 22622732) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile
PubChem CID22622732
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile
SMILESCCC(C)(C)N/C(Nc1cc(OC)cc(OC)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4S/c1-6-22(2,3)26-21(25-16-11-17(29-4)13-18(12-16)30-5)20(14-24)31(27,28)19-9-7-15(23)8-10-19/h7-13,25-26H,6H2,1-5H3/b21-20-
InChIKeyWBYFNUHLWLFMJK-MRCUWXFGSA-N
XLogP4.71
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-methylsulfanylprop-2-enenitrile
CID 70150368
3-(tert-butylamino)-3-(3-methoxyanilino)-2-propan-2-ylsulfonylprop-2-enenitrile
CID 70149956
1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652823
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
2-(4-chlorophenoxy)-N-(3,5-dimethoxyphenyl)-2-methylpropanamide
CID 848261
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
2-(3-cyano-5-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 103566935
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
4-[(4-chlorophenyl)sulfonylamino]-N-(2-methylbutan-2-yl)benzamide
CID 94621798
(E)-2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 6047608
2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 4246735

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile (CID 22622732) is (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile is CCC(C)(C)N/C(Nc1cc(OC)cc(OC)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile?
The InChIKey is WBYFNUHLWLFMJK-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-6-22(2,3)26-21(25-16-11-17(29-4)13-18(12-16)30-5)20(14-24)31(27,28)19-9-7-15(23)8-10-19/h7-13,25-26H,6H2,1-5H3/b21-20-.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile has a molecular weight of 463.99 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(2-methylbutan-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 22622732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).