(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide

C25H21ClN2O4S — CID 19212533

IUPAC(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)N(c1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-8-9-18(2)23(14-17)28(33(30,31)22-12-10-21(26)11-13-22)25(29)20(16-27)15-19-6-4-5-7-24(19)32-3/h4-15H,1-3H3/b20-15+
InChIKeyAZDHINYZTGLUFP-HMMYKYKNSA-N
MW480.97 g/mol
LogP5.29
Rot. Bonds6

About (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 19212533) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID19212533
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)N(c1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-8-9-18(2)23(14-17)28(33(30,31)22-12-10-21(26)11-13-22)25(29)20(16-27)15-19-6-4-5-7-24(19)32-3/h4-15H,1-3H3/b20-15+
InChIKeyAZDHINYZTGLUFP-HMMYKYKNSA-N
XLogP5.29
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)benzamide
CID 19210622
2-chloro-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)benzamide
CID 19210700
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19212449
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-phenoxybutanamide
CID 19218621
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218729
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)pentanamide
CID 19210421
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)naphthalene-1-carboxamide
CID 19220313
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19210451
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-2-nitrobenzamide
CID 19211584
N-(4-chlorophenyl)sulfonyl-4-(2,4-dichlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 19218656

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide (CID 19212533) is (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C(\C#N)C(=O)N(c1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is AZDHINYZTGLUFP-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-17-8-9-18(2)23(14-17)28(33(30,31)22-12-10-21(26)11-13-22)25(29)20(16-27)15-19-6-4-5-7-24(19)32-3/h4-15H,1-3H3/b20-15+.
What are the key properties of (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 480.97 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)sulfonyl-2-cyano-N-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).