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

C17H19N3O6S2 — CID 16926551

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1
InChIInChI=1S/C17H19N3O6S2/c1-2-27(23,24)19-10-9-13-3-4-15(11-14(13)12-19)18-28(25,26)17-7-5-16(6-8-17)20(21)22/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyWSJRTIFPNUPGAZ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.10
Rot. Bonds6

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide (PubChem CID 16926551) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
PubChem CID16926551
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1
InChIInChI=1S/C17H19N3O6S2/c1-2-27(23,24)19-10-9-13-3-4-15(11-14(13)12-19)18-28(25,26)17-7-5-16(6-8-17)20(21)22/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyWSJRTIFPNUPGAZ-UHFFFAOYSA-N
XLogP2.10
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16926172
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
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
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
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
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide (CID 16926551) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WSJRTIFPNUPGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-2-27(23,24)19-10-9-13-3-4-15(11-14(13)12-19)18-28(25,26)17-7-5-16(6-8-17)20(21)22/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 16926551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).