N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide

C21H27FN2O2S — CID 21092396

IUPACN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccc(F)c1
InChIInChI=1S/C21H27FN2O2S/c22-20-10-7-11-21(16-20)27(25,26)23-13-5-1-2-6-14-24-15-12-18-8-3-4-9-19(18)17-24/h3-4,7-11,16,23H,1-2,5-6,12-15,17H2
InChIKeyXBAQAIRWEKXWBF-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.72
Rot. Bonds9

About N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide (PubChem CID 21092396) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
PubChem CID21092396
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccc(F)c1
InChIInChI=1S/C21H27FN2O2S/c22-20-10-7-11-21(16-20)27(25,26)23-13-5-1-2-6-14-24-15-12-18-8-3-4-9-19(18)17-24/h3-4,7-11,16,23H,1-2,5-6,12-15,17H2
InChIKeyXBAQAIRWEKXWBF-UHFFFAOYSA-N
XLogP3.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
CID 55603624
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide (CID 21092396) is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCCCCCCN1CCc2ccccc2C1)c1cccc(F)c1.
What is the InChIKey of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide?
The InChIKey is XBAQAIRWEKXWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c22-20-10-7-11-21(16-20)27(25,26)23-13-5-1-2-6-14-24-15-12-18-8-3-4-9-19(18)17-24/h3-4,7-11,16,23H,1-2,5-6,12-15,17H2.
What are the key properties of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide?
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide has a molecular weight of 390.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 21092396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).