2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C19H21FN2O3S — CID 16943898

IUPAC2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-13(2)19(23)22-10-9-14-7-8-16(11-15(14)12-22)21-26(24,25)18-6-4-3-5-17(18)20/h3-8,11,13,21H,9-10,12H2,1-2H3
InChIKeyBKVAAPVHTOCASE-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.17
Rot. Bonds4

About 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16943898) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16943898
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-13(2)19(23)22-10-9-14-7-8-16(11-15(14)12-22)21-26(24,25)18-6-4-3-5-17(18)20/h3-8,11,13,21H,9-10,12H2,1-2H3
InChIKeyBKVAAPVHTOCASE-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16943898) is 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1.
What is the InChIKey of 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is BKVAAPVHTOCASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-13(2)19(23)22-10-9-14-7-8-16(11-15(14)12-22)21-26(24,25)18-6-4-3-5-17(18)20/h3-8,11,13,21H,9-10,12H2,1-2H3.
What are the key properties of 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 376.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16943898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).