N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C23H15F8NO3S — CID 164974048

IUPACN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H15F8NO3S/c1-12(33)15-6-2-13(3-7-15)10-32(11-14-4-8-16(9-5-14)23(29,30)31)36(34,35)22-20(27)18(25)17(24)19(26)21(22)28/h2-9H,10-11H2,1H3
InChIKeyUGOCIBRBXMZFIJ-UHFFFAOYSA-N
MW537.43 g/mol
LogP5.99
Rot. Bonds7

About N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 164974048) has the molecular formula C23H15F8NO3S and a molecular weight of 537.43 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID164974048
Molecular FormulaC23H15F8NO3S
Molecular Weight537.43 g/mol
Exact Mass537.06
IUPAC NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H15F8NO3S/c1-12(33)15-6-2-13(3-7-15)10-32(11-14-4-8-16(9-5-14)23(29,30)31)36(34,35)22-20(27)18(25)17(24)19(26)21(22)28/h2-9H,10-11H2,1H3
InChIKeyUGOCIBRBXMZFIJ-UHFFFAOYSA-N
XLogP5.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 55.99
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 164974048) is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is UGOCIBRBXMZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F8NO3S/c1-12(33)15-6-2-13(3-7-15)10-32(11-14-4-8-16(9-5-14)23(29,30)31)36(34,35)22-20(27)18(25)17(24)19(26)21(22)28/h2-9H,10-11H2,1H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 537.43 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 164974048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).