3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C16H13BrF6N2O2S — CID 163393355

IUPAC3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C16H13BrF6N2O2S/c17-13-7-12(28(26,27)25-9-15(18,19)20)5-6-14(13)24-8-10-1-3-11(4-2-10)16(21,22)23/h1-7,24-25H,8-9H2
InChIKeyJLIXBHKZDMCIJC-UHFFFAOYSA-N
MW491.25 g/mol
LogP4.92
Rot. Bonds6

About 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 163393355) has the molecular formula C16H13BrF6N2O2S and a molecular weight of 491.25 g/mol. Its IUPAC name is 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID163393355
Molecular FormulaC16H13BrF6N2O2S
Molecular Weight491.25 g/mol
Exact Mass489.98
IUPAC Name3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1
InChIInChI=1S/C16H13BrF6N2O2S/c17-13-7-12(28(26,27)25-9-15(18,19)20)5-6-14(13)24-8-10-1-3-11(4-2-10)16(21,22)23/h1-7,24-25H,8-9H2
InChIKeyJLIXBHKZDMCIJC-UHFFFAOYSA-N
XLogP4.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-ethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393477
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
2,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43736693
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
N-methyl-3-(4-methylpyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 163393297
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60821922
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 163393355) is 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc(NCc2ccc(C(F)(F)F)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is JLIXBHKZDMCIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF6N2O2S/c17-13-7-12(28(26,27)25-9-15(18,19)20)5-6-14(13)24-8-10-1-3-11(4-2-10)16(21,22)23/h1-7,24-25H,8-9H2.
What are the key properties of 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 491.25 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 163393355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).