N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

C15H13F4NO2S — CID 3770733

IUPACN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H13F4NO2S/c1-10-2-5-12(6-3-10)23(21,22)20-9-11-4-7-13(14(16)8-11)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyCBTPFOWQKPQXOY-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.63
Rot. Bonds4

About N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 3770733) has the molecular formula C15H13F4NO2S and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID3770733
Molecular FormulaC15H13F4NO2S
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H13F4NO2S/c1-10-2-5-12(6-3-10)23(21,22)20-9-11-4-7-13(14(16)8-11)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyCBTPFOWQKPQXOY-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 5156507
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3674738
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylbenzenesulfonamide
CID 63359101
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
4-[(tert-butylamino)methyl]-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
CID 59768398
2-fluoro-5-[(4-methylphenyl)methylsulfamoyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4169421
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methylbenzenesulfonamide
CID 47958616
4-[3-fluoro-4-(trifluoromethyl)phenyl]butyl 4-methylbenzenesulfonate
CID 22913683
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-ethyl-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 25046521
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (CID 3770733) is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is CBTPFOWQKPQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO2S/c1-10-2-5-12(6-3-10)23(21,22)20-9-11-4-7-13(14(16)8-11)15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 347.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3770733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).