4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide

C16H16BrFN2O2S — CID 75391401

IUPAC4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)c(F)c1
InChIInChI=1S/C16H16BrFN2O2S/c1-19-23(21,22)12-5-6-16(15(18)9-12)20-8-7-13-11(10-20)3-2-4-14(13)17/h2-6,9,19H,7-8,10H2,1H3
InChIKeyUIBYEUPSBDLGKH-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.06
Rot. Bonds3

About 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide

4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 75391401) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide
PubChem CID75391401
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)c(F)c1
InChIInChI=1S/C16H16BrFN2O2S/c1-19-23(21,22)12-5-6-16(15(18)9-12)20-8-7-13-11(10-20)3-2-4-14(13)17/h2-6,9,19H,7-8,10H2,1H3
InChIKeyUIBYEUPSBDLGKH-UHFFFAOYSA-N
XLogP3.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.06
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)-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide (CID 75391401) is 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCc3c(Br)cccc3C2)c(F)c1.
What is the InChIKey of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is UIBYEUPSBDLGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c1-19-23(21,22)12-5-6-16(15(18)9-12)20-8-7-13-11(10-20)3-2-4-14(13)17/h2-6,9,19H,7-8,10H2,1H3.
What are the key properties of 4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide?
4-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 399.29 g/mol, XLogP of 3.06, 3 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)-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 75391401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).