4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide

C24H20ClN3O4S — CID 41000614

IUPAC4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@H](C#N)c2ccccn2)c1
InChIInChI=1S/C24H20ClN3O4S/c1-3-14-28(17-7-9-18(32-2)10-8-17)33(30,31)19-11-12-22(25)20(15-19)24(29)21(16-26)23-6-4-5-13-27-23/h3-13,15,21H,1,14H2,2H3/t21-/m1/s1
InChIKeyOCIWJJLOEIJUJR-OAQYLSRUSA-N
MW481.96 g/mol
LogP4.61
Rot. Bonds9

About 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide

4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 41000614) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID41000614
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@H](C#N)c2ccccn2)c1
InChIInChI=1S/C24H20ClN3O4S/c1-3-14-28(17-7-9-18(32-2)10-8-17)33(30,31)19-11-12-22(25)20(15-19)24(29)21(16-26)23-6-4-5-13-27-23/h3-13,15,21H,1,14H2,2H3/t21-/m1/s1
InChIKeyOCIWJJLOEIJUJR-OAQYLSRUSA-N
XLogP4.61
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-cyanophenyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2340317
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
2-chloro-N-cyclopropyl-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27537246
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897023
2-chloro-N-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 27256751
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 55366522
2-chloro-N-(cyclopentylmethyl)-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 39211952
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
ethyl 2-[[2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415154

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide (CID 41000614) is 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@H](C#N)c2ccccn2)c1.
What is the InChIKey of 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is OCIWJJLOEIJUJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-14-28(17-7-9-18(32-2)10-8-17)33(30,31)19-11-12-22(25)20(15-19)24(29)21(16-26)23-6-4-5-13-27-23/h3-13,15,21H,1,14H2,2H3/t21-/m1/s1.
What are the key properties of 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide?
4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 481.96 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2S)-2-cyano-2-pyridin-2-ylacetyl]-N-(4-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 41000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).