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

C17H20N4O4S — CID 108856953

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-20-6-8-21(9-7-20)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-
InChIKeyQWYCFDNKDCLIDW-QINSGFPZSA-N
MW376.44 g/mol
LogP0.81
Rot. Bonds5

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

(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (PubChem CID 108856953) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
PubChem CID108856953
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-20-6-8-21(9-7-20)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-
InChIKeyQWYCFDNKDCLIDW-QINSGFPZSA-N
XLogP0.81
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(Z)-N-(3-acetylphenyl)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enamide
CID 108856783
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (CID 108856953) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The InChIKey is QWYCFDNKDCLIDW-QINSGFPZSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-13(22)14-4-3-5-16(10-14)19-17(23)15(11-18)12-20-6-8-21(9-7-20)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)/b15-12-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108856953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).