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

C17H20N2O4S2 — CID 16926546

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C17H20N2O4S2/c1-2-24(20,21)19-11-10-14-8-9-16(12-15(14)13-19)18-25(22,23)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,13H2,1H3
InChIKeyKRJLBXUQONIKGR-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.20
Rot. Bonds5

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926546) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926546
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C17H20N2O4S2/c1-2-24(20,21)19-11-10-14-8-9-16(12-15(14)13-19)18-25(22,23)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,13H2,1H3
InChIKeyKRJLBXUQONIKGR-UHFFFAOYSA-N
XLogP2.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681
4-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylbenzenesulfonamide
CID 16926583
2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926634
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methyl-4-propoxybenzenesulfonamide
CID 16926600
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926060
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926546) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is KRJLBXUQONIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-2-24(20,21)19-11-10-14-8-9-16(12-15(14)13-19)18-25(22,23)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,13H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.20, 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)benzenesulfonamide is sourced from PubChem (CID 16926546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).