2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C16H13BrF6N2O2S — CID 164595988

IUPAC2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)ccc1C(Br)C(F)(F)F
InChIInChI=1S/C16H13BrF6N2O2S/c17-14(16(21,22)23)12-6-5-11(7-13(12)28(24,26)27)25-8-9-1-3-10(4-2-9)15(18,19)20/h1-7,14,25H,8H2,(H2,24,26,27)
InChIKeyIRFVJELKAUEHIM-UHFFFAOYSA-N
MW491.25 g/mol
LogP4.96
Rot. Bonds5

About 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 164595988) has the molecular formula C16H13BrF6N2O2S and a molecular weight of 491.25 g/mol. Its IUPAC name is 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID164595988
Molecular FormulaC16H13BrF6N2O2S
Molecular Weight491.25 g/mol
Exact Mass489.98
IUPAC Name2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)ccc1C(Br)C(F)(F)F
InChIInChI=1S/C16H13BrF6N2O2S/c17-14(16(21,22)23)12-6-5-11(7-13(12)28(24,26)27)25-8-9-1-3-10(4-2-9)15(18,19)20/h1-7,14,25H,8H2,(H2,24,26,27)
InChIKeyIRFVJELKAUEHIM-UHFFFAOYSA-N
XLogP4.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 164595988) is 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is NS(=O)(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)ccc1C(Br)C(F)(F)F.
What is the InChIKey of 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is IRFVJELKAUEHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF6N2O2S/c17-14(16(21,22)23)12-6-5-11(7-13(12)28(24,26)27)25-8-9-1-3-10(4-2-9)15(18,19)20/h1-7,14,25H,8H2,(H2,24,26,27).
What are the key properties of 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 491.25 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 164595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).