(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

C15H18N4O4S — CID 108827595

IUPAC(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)CC1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(20)5-3-13/h2-5,11,20H,6-9H2,1H3,(H,17,21)/b12-11-
InChIKeyRVQJGGCCIDKGSX-QXMHVHEDSA-N
MW350.40 g/mol
LogP0.32
Rot. Bonds4

About (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (PubChem CID 108827595) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
PubChem CID108827595
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)CC1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(20)5-3-13/h2-5,11,20H,6-9H2,1H3,(H,17,21)/b12-11-
InChIKeyRVQJGGCCIDKGSX-QXMHVHEDSA-N
XLogP0.32
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
CID 108852001
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (CID 108827595) is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)CC1.
What is the InChIKey of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The InChIKey is RVQJGGCCIDKGSX-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-24(22,23)19-8-6-18(7-9-19)11-12(10-16)15(21)17-13-2-4-14(20)5-3-13/h2-5,11,20H,6-9H2,1H3,(H,17,21)/b12-11-.
What are the key properties of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide has a molecular weight of 350.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108827595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).