4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide

C16H14BrF3N2O2S — CID 133343231

IUPAC4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)cc1C(F)(F)F
InChIInChI=1S/C16H14BrF3N2O2S/c17-14-3-1-2-10-9-22(7-6-12(10)14)11-4-5-15(25(21,23)24)13(8-11)16(18,19)20/h1-5,8H,6-7,9H2,(H2,21,23,24)
InChIKeyYIEWFGJYSOSTBX-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.68
Rot. Bonds2

About 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide

4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133343231) has the molecular formula C16H14BrF3N2O2S and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133343231
Molecular FormulaC16H14BrF3N2O2S
Molecular Weight435.27 g/mol
Exact Mass433.99
IUPAC Name4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)cc1C(F)(F)F
InChIInChI=1S/C16H14BrF3N2O2S/c17-14-3-1-2-10-9-22(7-6-12(10)14)11-4-5-15(25(21,23)24)13(8-11)16(18,19)20/h1-5,8H,6-7,9H2,(H2,21,23,24)
InChIKeyYIEWFGJYSOSTBX-UHFFFAOYSA-N
XLogP3.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 133343231) is 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YIEWFGJYSOSTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O2S/c17-14-3-1-2-10-9-22(7-6-12(10)14)11-4-5-15(25(21,23)24)13(8-11)16(18,19)20/h1-5,8H,6-7,9H2,(H2,21,23,24).
What are the key properties of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 435.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133343231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).