N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide

C22H21N3O6S2 — CID 16926172

IUPACN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3C2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-16-2-8-22(9-3-16)33(30,31)24-13-12-17-4-5-19(14-18(17)15-24)23-32(28,29)21-10-6-20(7-11-21)25(26)27/h2-11,14,23H,12-13,15H2,1H3
InChIKeyXYWPRXHPLZHBMO-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.45
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide

N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide (PubChem CID 16926172) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
PubChem CID16926172
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC NameN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3C2)cc1
InChIInChI=1S/C22H21N3O6S2/c1-16-2-8-22(9-3-16)33(30,31)24-13-12-17-4-5-19(14-18(17)15-24)23-32(28,29)21-10-6-20(7-11-21)25(26)27/h2-11,14,23H,12-13,15H2,1H3
InChIKeyXYWPRXHPLZHBMO-UHFFFAOYSA-N
XLogP3.45
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.45
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-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
CID 16926187
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanesulfonamide
CID 16926192
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide (CID 16926172) is N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3C2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide?
The InChIKey is XYWPRXHPLZHBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-16-2-8-22(9-3-16)33(30,31)24-13-12-17-4-5-19(14-18(17)15-24)23-32(28,29)21-10-6-20(7-11-21)25(26)27/h2-11,14,23H,12-13,15H2,1H3.
What are the key properties of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide?
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide has a molecular weight of 487.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 16926172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).