(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide

C14H14N2O4S — CID 54690645

IUPAC(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIInChI=1S/C14H14N2O4S/c1-21(19,20)11-6-4-10(5-7-11)16-14(18)12(8-15)13(17)9-2-3-9/h4-7,9,17H,2-3H2,1H3,(H,16,18)/b13-12-
InChIKeyCLGUDIQMDJGXDL-SEYXRHQNSA-N
MW306.34 g/mol
LogP1.77
Rot. Bonds4

About (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide

(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 54690645) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID54690645
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIInChI=1S/C14H14N2O4S/c1-21(19,20)11-6-4-10(5-7-11)16-14(18)12(8-15)13(17)9-2-3-9/h4-7,9,17H,2-3H2,1H3,(H,16,18)/b13-12-
InChIKeyCLGUDIQMDJGXDL-SEYXRHQNSA-N
XLogP1.77
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
(E)-3-cyano-3-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 144781323
N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
CID 43315997
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
1-cyclobutyl-3-(4-methylsulfonylphenyl)urea
CID 115617892
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
3-amino-N-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 63042501

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide (CID 54690645) is (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1.
What is the InChIKey of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is CLGUDIQMDJGXDL-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-21(19,20)11-6-4-10(5-7-11)16-14(18)12(8-15)13(17)9-2-3-9/h4-7,9,17H,2-3H2,1H3,(H,16,18)/b13-12-.
What are the key properties of (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide?
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 306.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 54690645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).