3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C14H12F4N2O2S — CID 86780500

IUPAC3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F4N2O2S/c15-11-5-9(4-10(6-11)14(16,17)18)8-20-12-2-1-3-13(7-12)23(19,21)22/h1-7,20H,8H2,(H2,19,21,22)
InChIKeySEPNGMNJSZKBRX-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.10
Rot. Bonds4

About 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 86780500) has the molecular formula C14H12F4N2O2S and a molecular weight of 348.32 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID86780500
Molecular FormulaC14H12F4N2O2S
Molecular Weight348.32 g/mol
Exact Mass348.06
IUPAC Name3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H12F4N2O2S/c15-11-5-9(4-10(6-11)14(16,17)18)8-20-12-2-1-3-13(7-12)23(19,21)22/h1-7,20H,8H2,(H2,19,21,22)
InChIKeySEPNGMNJSZKBRX-UHFFFAOYSA-N
XLogP3.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350222
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350293
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 43364565
CID 70262336
CID 70262336
3-(2,2-dimethylpropylamino)benzenesulfonamide;methane
CID 159144655
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 86780500) is 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCc2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is SEPNGMNJSZKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2S/c15-11-5-9(4-10(6-11)14(16,17)18)8-20-12-2-1-3-13(7-12)23(19,21)22/h1-7,20H,8H2,(H2,19,21,22).
What are the key properties of 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 348.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 86780500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).