N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide

C18H21FN2O2S — CID 134006875

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21FN2O2S/c1-14(21-10-9-15-5-2-3-6-16(15)13-21)12-20-24(22,23)18-8-4-7-17(19)11-18/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyWLZXKLQNIUBWFY-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide (PubChem CID 134006875) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
PubChem CID134006875
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(F)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21FN2O2S/c1-14(21-10-9-15-5-2-3-6-16(15)13-21)12-20-24(22,23)18-8-4-7-17(19)11-18/h2-8,11,14,20H,9-10,12-13H2,1H3
InChIKeyWLZXKLQNIUBWFY-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluorobenzenesulfonamide
CID 30607043
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
CID 134006879
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylsulfamoyl]benzamide
CID 134006882
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 35608543
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
N-(2-aminobutyl)-3-fluorobenzenesulfonamide
CID 63731601
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 29342391
3-fluoro-N-(2-morpholin-4-yl-2-phenylethyl)benzenesulfonamide
CID 47023210

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide (CID 134006875) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide is CC(CNS(=O)(=O)c1cccc(F)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide?
The InChIKey is WLZXKLQNIUBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-14(21-10-9-15-5-2-3-6-16(15)13-21)12-20-24(22,23)18-8-4-7-17(19)11-18/h2-8,11,14,20H,9-10,12-13H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 134006875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).