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

C22H13F8NO3S — CID 164974046

IUPACN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2cc(F)c(F)c(F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H13F8NO3S/c1-10(32)13-4-2-11(3-5-13)8-31(9-12-6-14(23)16(25)15(24)7-12)35(33,34)22-20(29)18(27)17(26)19(28)21(22)30/h2-7H,8-9H2,1H3
InChIKeyFOWCWQUFRMBIKO-UHFFFAOYSA-N
MW523.40 g/mol
LogP5.39
Rot. Bonds7

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

N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 164974046) has the molecular formula C22H13F8NO3S and a molecular weight of 523.40 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID164974046
Molecular FormulaC22H13F8NO3S
Molecular Weight523.40 g/mol
Exact Mass523.05
IUPAC NameN-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2cc(F)c(F)c(F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H13F8NO3S/c1-10(32)13-4-2-11(3-5-13)8-31(9-12-6-14(23)16(25)15(24)7-12)35(33,34)22-20(29)18(27)17(26)19(28)21(22)30/h2-7H,8-9H2,1H3
InChIKeyFOWCWQUFRMBIKO-UHFFFAOYSA-N
XLogP5.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 55.39
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-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide (CID 164974046) is N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide is CC(=O)c1ccc(CN(Cc2cc(F)c(F)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-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is FOWCWQUFRMBIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F8NO3S/c1-10(32)13-4-2-11(3-5-13)8-31(9-12-6-14(23)16(25)15(24)7-12)35(33,34)22-20(29)18(27)17(26)19(28)21(22)30/h2-7H,8-9H2,1H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 523.40 g/mol, XLogP of 5.39, 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-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 164974046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).