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

C15H17FN4O3S — CID 108852104

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C15H17FN4O3S/c1-24(22,23)20-8-6-19(7-9-20)11-12(10-17)15(21)18-14-4-2-13(16)3-5-14/h2-5,11H,6-9H2,1H3,(H,18,21)/b12-11-
InChIKeyPYKAEKMUDRYPHP-QXMHVHEDSA-N
MW352.39 g/mol
LogP0.75
Rot. Bonds4

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

(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (PubChem CID 108852104) has the molecular formula C15H17FN4O3S and a molecular weight of 352.39 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
PubChem CID108852104
Molecular FormulaC15H17FN4O3S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C15H17FN4O3S/c1-24(22,23)20-8-6-19(7-9-20)11-12(10-17)15(21)18-14-4-2-13(16)3-5-14/h2-5,11H,6-9H2,1H3,(H,18,21)/b12-11-
InChIKeyPYKAEKMUDRYPHP-QXMHVHEDSA-N
XLogP0.75
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
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

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
CID 108852001
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
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 98369566

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (CID 108852104) is (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The InChIKey is PYKAEKMUDRYPHP-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H17FN4O3S/c1-24(22,23)20-8-6-19(7-9-20)11-12(10-17)15(21)18-14-4-2-13(16)3-5-14/h2-5,11H,6-9H2,1H3,(H,18,21)/b12-11-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108852104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).