(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide

C23H24N4O4S — CID 108856955

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H24N4O4S/c1-17-6-8-22(9-7-17)32(30,31)27-12-10-26(11-13-27)16-20(15-24)23(29)25-21-5-3-4-19(14-21)18(2)28/h3-9,14,16H,10-13H2,1-2H3,(H,25,29)/b20-16-
InChIKeyAMPWLNZAPFDYHJ-SILNSSARSA-N
MW452.54 g/mol
LogP2.55
Rot. Bonds6

About (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide (PubChem CID 108856955) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
PubChem CID108856955
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H24N4O4S/c1-17-6-8-22(9-7-17)32(30,31)27-12-10-26(11-13-27)16-20(15-24)23(29)25-21-5-3-4-19(14-21)18(2)28/h3-9,14,16H,10-13H2,1-2H3,(H,25,29)/b20-16-
InChIKeyAMPWLNZAPFDYHJ-SILNSSARSA-N
XLogP2.55
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.55
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

(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108856716
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108856636
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108827224
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide (CID 108856955) is (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
The InChIKey is AMPWLNZAPFDYHJ-SILNSSARSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-17-6-8-22(9-7-17)32(30,31)27-12-10-26(11-13-27)16-20(15-24)23(29)25-21-5-3-4-19(14-21)18(2)28/h3-9,14,16H,10-13H2,1-2H3,(H,25,29)/b20-16-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 2.55, 6 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-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108856955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).