N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide

C17H18F2N2O4S2 — CID 16926567

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H18F2N2O4S2/c1-2-26(22,23)21-8-7-12-3-5-15(9-13(12)11-21)20-27(24,25)17-6-4-14(18)10-16(17)19/h3-6,9-10,20H,2,7-8,11H2,1H3
InChIKeyFCAGJNFNVZLKBA-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.47
Rot. Bonds5

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 16926567) has the molecular formula C17H18F2N2O4S2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide
PubChem CID16926567
Molecular FormulaC17H18F2N2O4S2
Molecular Weight416.47 g/mol
Exact Mass416.07
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H18F2N2O4S2/c1-2-26(22,23)21-8-7-12-3-5-15(9-13(12)11-21)20-27(24,25)17-6-4-14(18)10-16(17)19/h3-6,9-10,20H,2,7-8,11H2,1H3
InChIKeyFCAGJNFNVZLKBA-UHFFFAOYSA-N
XLogP2.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
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
2-fluoro-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962990
4-methyl-N-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
CID 20962999
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)-4-methylbenzenesulfonamide
CID 20963049
N-(1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-3-fluorobenzenesulfonamide
CID 42448626
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-(4,4,4-trifluorobutyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939136
N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594336
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594402

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide (CID 16926567) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is FCAGJNFNVZLKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S2/c1-2-26(22,23)21-8-7-12-3-5-15(9-13(12)11-21)20-27(24,25)17-6-4-14(18)10-16(17)19/h3-6,9-10,20H,2,7-8,11H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 416.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 16926567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).