N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide

C22H17F4NO3S — CID 164971913

IUPACN-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H17F4NO3S/c1-14(28)17-9-7-16(8-10-17)13-27(12-15-5-3-2-4-6-15)31(29,30)19-11-18(23)20(24)22(26)21(19)25/h2-11H,12-13H2,1H3
InChIKeyUYZDNIBMKYNEOR-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.84
Rot. Bonds7

About N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide

N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide (PubChem CID 164971913) has the molecular formula C22H17F4NO3S and a molecular weight of 451.44 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide
PubChem CID164971913
Molecular FormulaC22H17F4NO3S
Molecular Weight451.44 g/mol
Exact Mass451.09
IUPAC NameN-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide
SMILESCC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H17F4NO3S/c1-14(28)17-9-7-16(8-10-17)13-27(12-15-5-3-2-4-6-15)31(29,30)19-11-18(23)20(24)22(26)21(19)25/h2-11H,12-13H2,1H3
InChIKeyUYZDNIBMKYNEOR-UHFFFAOYSA-N
XLogP4.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.84
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-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide (CID 164971913) is N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide is CC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide?
The InChIKey is UYZDNIBMKYNEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO3S/c1-14(28)17-9-7-16(8-10-17)13-27(12-15-5-3-2-4-6-15)31(29,30)19-11-18(23)20(24)22(26)21(19)25/h2-11H,12-13H2,1H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide?
N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide has a molecular weight of 451.44 g/mol, XLogP of 4.84, 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-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 164971913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).