(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide

C12H12N2O4S — CID 144781323

IUPAC(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESC/C(C(=O)Nc1ccc(S(C)(=O)=O)cc1)=C(\O)C#N
InChIInChI=1S/C12H12N2O4S/c1-8(11(15)7-13)12(16)14-9-3-5-10(6-4-9)19(2,17)18/h3-6,15H,1-2H3,(H,14,16)/b11-8+
InChIKeyZLCWQUZVPZBHKF-DHZHZOJOSA-N
MW280.31 g/mol
LogP1.38
Rot. Bonds3

About (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 144781323) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID144781323
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESC/C(C(=O)Nc1ccc(S(C)(=O)=O)cc1)=C(\O)C#N
InChIInChI=1S/C12H12N2O4S/c1-8(11(15)7-13)12(16)14-9-3-5-10(6-4-9)19(2,17)18/h3-6,15H,1-2H3,(H,14,16)/b11-8+
InChIKeyZLCWQUZVPZBHKF-DHZHZOJOSA-N
XLogP1.38
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
CID 43315997
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
N-(4-cyanophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771370
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
CID 19967425
[4-(2-methylprop-2-enoylamino)phenyl]sulfonyl-methylsulfonylazanide
CID 101364771
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
2-acetamido-N-(4-methylsulfonylphenyl)-3-sulfanylpropanamide
CID 107769049
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
4-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
CID 67377491

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide (CID 144781323) is (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide is C/C(C(=O)Nc1ccc(S(C)(=O)=O)cc1)=C(\O)C#N.
What is the InChIKey of (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is ZLCWQUZVPZBHKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8(11(15)7-13)12(16)14-9-3-5-10(6-4-9)19(2,17)18/h3-6,15H,1-2H3,(H,14,16)/b11-8+.
What are the key properties of (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 280.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 144781323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).