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

C23H24F2N2O5S — CID 55965025

IUPAC5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)ccc1OC
InChIInChI=1S/C23H24F2N2O5S/c1-26-33(30,31)21-13-15(3-7-20(21)32-2)4-8-22(28)27-11-9-16(10-12-27)23(29)18-14-17(24)5-6-19(18)25/h3-8,13-14,16,26H,9-12H2,1-2H3/b8-4+
InChIKeyQANJYMFWYBHVNW-XBXARRHUSA-N
MW478.52 g/mol
LogP3.02
Rot. Bonds7

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

5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 55965025) has the molecular formula C23H24F2N2O5S and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID55965025
Molecular FormulaC23H24F2N2O5S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)ccc1OC
InChIInChI=1S/C23H24F2N2O5S/c1-26-33(30,31)21-13-15(3-7-20(21)32-2)4-8-22(28)27-11-9-16(10-12-27)23(29)18-14-17(24)5-6-19(18)25/h3-8,13-14,16,26H,9-12H2,1-2H3/b8-4+
InChIKeyQANJYMFWYBHVNW-XBXARRHUSA-N
XLogP3.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 55963625
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 26381450
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935704
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (CID 55965025) is 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)ccc1OC.
What is the InChIKey of 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is QANJYMFWYBHVNW-XBXARRHUSA-N. The full InChI is InChI=1S/C23H24F2N2O5S/c1-26-33(30,31)21-13-15(3-7-20(21)32-2)4-8-22(28)27-11-9-16(10-12-27)23(29)18-14-17(24)5-6-19(18)25/h3-8,13-14,16,26H,9-12H2,1-2H3/b8-4+.
What are the key properties of 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 478.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 55965025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).