4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide

C22H26N2O3S — CID 12517179

IUPAC4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide
SMILESCC(=O)/C(NS(=O)(=O)c1ccc(C)cc1)=C(\c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H26N2O3S/c1-17-11-13-20(14-12-17)28(26,27)23-21(18(2)25)22(19-9-5-3-6-10-19)24-15-7-4-8-16-24/h3,5-6,9-14,23H,4,7-8,15-16H2,1-2H3/b22-21-
InChIKeyQYQXUOWZZYSTNF-DQRAZIAOSA-N
MW398.53 g/mol
LogP3.72
Rot. Bonds6

About 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide

4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide (PubChem CID 12517179) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide
PubChem CID12517179
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide
SMILESCC(=O)/C(NS(=O)(=O)c1ccc(C)cc1)=C(\c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H26N2O3S/c1-17-11-13-20(14-12-17)28(26,27)23-21(18(2)25)22(19-9-5-3-6-10-19)24-15-7-4-8-16-24/h3,5-6,9-14,23H,4,7-8,15-16H2,1-2H3/b22-21-
InChIKeyQYQXUOWZZYSTNF-DQRAZIAOSA-N
XLogP3.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide (CID 12517179) is 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide is CC(=O)/C(NS(=O)(=O)c1ccc(C)cc1)=C(\c1ccccc1)N1CCCCC1.
What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide?
The InChIKey is QYQXUOWZZYSTNF-DQRAZIAOSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-11-13-20(14-12-17)28(26,27)23-21(18(2)25)22(19-9-5-3-6-10-19)24-15-7-4-8-16-24/h3,5-6,9-14,23H,4,7-8,15-16H2,1-2H3/b22-21-.
What are the key properties of 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide?
4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-oxo-1-phenyl-1-piperidin-1-ylbut-1-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 12517179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).