N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide

C26H24F5NO3S — CID 164974049

IUPACN-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H24F5NO3S/c1-15(33)18-9-5-16(6-10-18)13-32(14-17-7-11-19(12-8-17)26(2,3)4)36(34,35)25-23(30)21(28)20(27)22(29)24(25)31/h5-12H,13-14H2,1-4H3
InChIKeyKQXXULASPSHLNO-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.27
Rot. Bonds7

About N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide

N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide (PubChem CID 164974049) has the molecular formula C26H24F5NO3S and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
PubChem CID164974049
Molecular FormulaC26H24F5NO3S
Molecular Weight525.54 g/mol
Exact Mass525.14
IUPAC NameN-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H24F5NO3S/c1-15(33)18-9-5-16(6-10-18)13-32(14-17-7-11-19(12-8-17)26(2,3)4)36(34,35)25-23(30)21(28)20(27)22(29)24(25)31/h5-12H,13-14H2,1-4H3
InChIKeyKQXXULASPSHLNO-UHFFFAOYSA-N
XLogP6.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.27
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]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide (CID 164974049) is N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide is CC(=O)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
The InChIKey is KQXXULASPSHLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5NO3S/c1-15(33)18-9-5-16(6-10-18)13-32(14-17-7-11-19(12-8-17)26(2,3)4)36(34,35)25-23(30)21(28)20(27)22(29)24(25)31/h5-12H,13-14H2,1-4H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide?
N-[(4-acetylphenyl)methyl]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide has a molecular weight of 525.54 g/mol, XLogP of 6.27, 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]-N-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentafluorobenzenesulfonamide is sourced from PubChem (CID 164974049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).