3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C16H16BrF3N2O2S — CID 163393477

IUPAC3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C16H16BrF3N2O2S/c1-2-22-25(23,24)13-7-8-15(14(17)9-13)21-10-11-3-5-12(6-4-11)16(18,19)20/h3-9,21-22H,2,10H2,1H3
InChIKeyJYSOEOIOLZAQHY-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.38
Rot. Bonds6

About 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 163393477) has the molecular formula C16H16BrF3N2O2S and a molecular weight of 437.28 g/mol. Its IUPAC name is 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID163393477
Molecular FormulaC16H16BrF3N2O2S
Molecular Weight437.28 g/mol
Exact Mass436.01
IUPAC Name3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C16H16BrF3N2O2S/c1-2-22-25(23,24)13-7-8-15(14(17)9-13)21-10-11-3-5-12(6-4-11)16(18,19)20/h3-9,21-22H,2,10H2,1H3
InChIKeyJYSOEOIOLZAQHY-UHFFFAOYSA-N
XLogP4.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393355
5-(ethylsulfamoyl)-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 55910020
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
3,4-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3520155
3-(1H-imidazol-5-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393308
N-methyl-3-(4-methylpyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393297
2,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43736693
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 163393477) is 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is CCNS(=O)(=O)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is JYSOEOIOLZAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O2S/c1-2-22-25(23,24)13-7-8-15(14(17)9-13)21-10-11-3-5-12(6-4-11)16(18,19)20/h3-9,21-22H,2,10H2,1H3.
What are the key properties of 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 437.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 163393477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).