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

C23H18F5NO3S — CID 165012146

IUPACN-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H18F5NO3S/c1-13-3-4-16(9-18(13)24)12-29(11-15-5-7-17(8-6-15)14(2)30)33(31,32)20-10-19(25)21(26)23(28)22(20)27/h3-10H,11-12H2,1-2H3
InChIKeyHMGPVHCKEMMYMY-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.28
Rot. Bonds7

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

N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 165012146) has the molecular formula C23H18F5NO3S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
PubChem CID165012146
Molecular FormulaC23H18F5NO3S
Molecular Weight483.46 g/mol
Exact Mass483.09
IUPAC NameN-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C23H18F5NO3S/c1-13-3-4-16(9-18(13)24)12-29(11-15-5-7-17(8-6-15)14(2)30)33(31,32)20-10-19(25)21(26)23(28)22(20)27/h3-10H,11-12H2,1-2H3
InChIKeyHMGPVHCKEMMYMY-UHFFFAOYSA-N
XLogP5.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.28
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-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide (CID 165012146) is N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide is CC(=O)c1ccc(CN(Cc2ccc(C)c(F)c2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is HMGPVHCKEMMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5NO3S/c1-13-3-4-16(9-18(13)24)12-29(11-15-5-7-17(8-6-15)14(2)30)33(31,32)20-10-19(25)21(26)23(28)22(20)27/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide?
N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 483.46 g/mol, XLogP of 5.28, 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-tetrafluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 165012146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).