N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide

C21H19FN2O4S2 — CID 16926472

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O4S2/c22-18-5-4-8-21(14-18)29(25,26)23-19-10-9-16-11-12-24(15-17(16)13-19)30(27,28)20-6-2-1-3-7-20/h1-10,13-14,23H,11-12,15H2
InChIKeyYPRSLBJZPZQXML-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.37
Rot. Bonds5

About N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide (PubChem CID 16926472) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide
PubChem CID16926472
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O4S2/c22-18-5-4-8-21(14-18)29(25,26)23-19-10-9-16-11-12-24(15-17(16)13-19)30(27,28)20-6-2-1-3-7-20/h1-10,13-14,23H,11-12,15H2
InChIKeyYPRSLBJZPZQXML-UHFFFAOYSA-N
XLogP3.37
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 18565194
4-butyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 44425700
N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 44525841
4-methyl-N-(1-tosyl-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 18578083
2-fluoro-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962990
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-fluorobenzenesulfonamide
CID 20963038
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-4-fluorobenzenesulfonamide
CID 20963040
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-fluorobenzenesulfonamide
CID 42448626
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89913823
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 89939222
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939136

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide (CID 16926472) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cccc(F)c1.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide?
The InChIKey is YPRSLBJZPZQXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c22-18-5-4-8-21(14-18)29(25,26)23-19-10-9-16-11-12-24(15-17(16)13-19)30(27,28)20-6-2-1-3-7-20/h1-10,13-14,23H,11-12,15H2.
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16926472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).