2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

C24H18F5NO3S — CID 165042854

IUPAC2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C24H18F5NO3S/c1-15(31)2-3-16-4-6-17(7-5-16)13-30(14-18-8-10-19(25)11-9-18)34(32,33)21-12-20(26)22(27)24(29)23(21)28/h2-12H,13-14H2,1H3/b3-2+
InChIKeyDKMDOAFXCCBWJB-NSCUHMNNSA-N
MW495.47 g/mol
LogP5.38
Rot. Bonds8

About 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (PubChem CID 165042854) has the molecular formula C24H18F5NO3S and a molecular weight of 495.47 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
PubChem CID165042854
Molecular FormulaC24H18F5NO3S
Molecular Weight495.47 g/mol
Exact Mass495.09
IUPAC Name2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C24H18F5NO3S/c1-15(31)2-3-16-4-6-17(7-5-16)13-30(14-18-8-10-19(25)11-9-18)34(32,33)21-12-20(26)22(27)24(29)23(21)28/h2-12H,13-14H2,1H3/b3-2+
InChIKeyDKMDOAFXCCBWJB-NSCUHMNNSA-N
XLogP5.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]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 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (CID 165042854) is 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is CC(=O)/C=C/c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is DKMDOAFXCCBWJB-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H18F5NO3S/c1-15(31)2-3-16-4-6-17(7-5-16)13-30(14-18-8-10-19(25)11-9-18)34(32,33)21-12-20(26)22(27)24(29)23(21)28/h2-12H,13-14H2,1H3/b3-2+.
What are the key properties of 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 495.47 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-[(4-fluorophenyl)methyl]-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 165042854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).