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

C23H17F6NO3S — CID 164974047

IUPACN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H17F6NO3S/c1-12-3-4-15(9-17(12)24)11-30(10-14-5-7-16(8-6-14)13(2)31)34(32,33)23-21(28)19(26)18(25)20(27)22(23)29/h3-9H,10-11H2,1-2H3
InChIKeyPQARLIJKRDURPP-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.42
Rot. Bonds7

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

N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 164974047) has the molecular formula C23H17F6NO3S and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
PubChem CID164974047
Molecular FormulaC23H17F6NO3S
Molecular Weight501.45 g/mol
Exact Mass501.08
IUPAC NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H17F6NO3S/c1-12-3-4-15(9-17(12)24)11-30(10-14-5-7-16(8-6-14)13(2)31)34(32,33)23-21(28)19(26)18(25)20(27)22(23)29/h3-9H,10-11H2,1-2H3
InChIKeyPQARLIJKRDURPP-UHFFFAOYSA-N
XLogP5.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.42
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-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide (CID 164974047) is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide is CC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)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-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is PQARLIJKRDURPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6NO3S/c1-12-3-4-15(9-17(12)24)11-30(10-14-5-7-16(8-6-14)13(2)31)34(32,33)23-21(28)19(26)18(25)20(27)22(23)29/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 501.45 g/mol, XLogP of 5.42, 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-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 164974047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).