4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

C22H26N2O3S — CID 25326457

IUPAC4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-23-28(26,27)21-10-7-18(8-11-21)9-12-22(25)24-15-13-20(14-16-24)17-19-5-3-2-4-6-19/h2-12,20,23H,13-17H2,1H3/b12-9+
InChIKeyKQEZRKJKADFODT-FMIVXFBMSA-N
MW398.53 g/mol
LogP3.09
Rot. Bonds6

About 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (PubChem CID 25326457) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
PubChem CID25326457
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-23-28(26,27)21-10-7-18(8-11-21)9-12-22(25)24-15-13-20(14-16-24)17-19-5-3-2-4-6-19/h2-12,20,23H,13-17H2,1H3/b12-9+
InChIKeyKQEZRKJKADFODT-FMIVXFBMSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 76868299
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 162670842
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-bromobenzenesulfonamide
CID 126148662
[4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl] N-ethyl-N-methylcarbamate
CID 162667053

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (CID 25326457) is 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The InChIKey is KQEZRKJKADFODT-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-23-28(26,27)21-10-7-18(8-11-21)9-12-22(25)24-15-13-20(14-16-24)17-19-5-3-2-4-6-19/h2-12,20,23H,13-17H2,1H3/b12-9+.
What are the key properties of 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 25326457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).