N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C17H18FN3O3S — CID 167821291

IUPACN-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESNCC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccccc1F
InChIInChI=1S/C17H18FN3O3S/c18-15-4-2-1-3-13(15)16(10-19)21-25(23,24)12-6-5-11-7-8-20-17(22)14(11)9-12/h1-6,9,16,21H,7-8,10,19H2,(H,20,22)
InChIKeyYGZHUNRAFVOYCJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.09
Rot. Bonds5

About N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 167821291) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID167821291
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC NameN-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESNCC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccccc1F
InChIInChI=1S/C17H18FN3O3S/c18-15-4-2-1-3-13(15)16(10-19)21-25(23,24)12-6-5-11-7-8-20-17(22)14(11)9-12/h1-6,9,16,21H,7-8,10,19H2,(H,20,22)
InChIKeyYGZHUNRAFVOYCJ-UHFFFAOYSA-N
XLogP1.09
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153
N-(1-aminohexan-2-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 119993263
N-[1-(aminomethyl)cyclopentyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 119980954
N-(2-amino-2-ethylbutyl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119990045
4-fluoro-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)benzenesulfonamide
CID 90524858
4-[fluoro-(2-fluorophenyl)methyl]-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperidine-1-carboxamide
CID 166202818
1-oxo-N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119979597
N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119987279
1-oxo-N-(oxolan-3-yl)-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 126783536
7-[amino-(3-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107950641
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 56793124
N-(4-methylpiperidin-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 120722518

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 167821291) is N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is NCC(NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2)c1ccccc1F.
What is the InChIKey of N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is YGZHUNRAFVOYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c18-15-4-2-1-3-13(15)16(10-19)21-25(23,24)12-6-5-11-7-8-20-17(22)14(11)9-12/h1-6,9,16,21H,7-8,10,19H2,(H,20,22).
What are the key properties of N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 363.41 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 167821291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).