4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide

C23H24F2N2O4S — CID 55963625

IUPAC4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C23H24F2N2O4S/c1-2-26-32(30,31)19-7-3-16(4-8-19)5-10-22(28)27-13-11-17(12-14-27)23(29)20-15-18(24)6-9-21(20)25/h3-10,15,17,26H,2,11-14H2,1H3/b10-5+
InChIKeyWSZUTXFESFZVFK-BJMVGYQFSA-N
MW462.52 g/mol
LogP3.40
Rot. Bonds7

About 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide

4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide (PubChem CID 55963625) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
PubChem CID55963625
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C23H24F2N2O4S/c1-2-26-32(30,31)19-7-3-16(4-8-19)5-10-22(28)27-13-11-17(12-14-27)23(29)20-15-18(24)6-9-21(20)25/h3-10,15,17,26H,2,11-14H2,1H3/b10-5+
InChIKeyWSZUTXFESFZVFK-BJMVGYQFSA-N
XLogP3.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 55747979
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55965025
N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55845210
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
4-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 72687173
(2,5-difluorophenyl)-[1-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55964769
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
N-[4-(ethylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17224011
5-(ethylsulfamoyl)-2-fluorobenzoyl chloride
CID 66486989
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide (CID 55963625) is 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
The InChIKey is WSZUTXFESFZVFK-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-2-26-32(30,31)19-7-3-16(4-8-19)5-10-22(28)27-13-11-17(12-14-27)23(29)20-15-18(24)6-9-21(20)25/h3-10,15,17,26H,2,11-14H2,1H3/b10-5+.
What are the key properties of 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide?
4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 55963625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).