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

C21H18FN3O6S2 — CID 43990523

IUPACN-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H18FN3O6S2/c22-16-8-11-18(12-9-16)33(30,31)24-13-3-4-15-7-10-17(14-20(15)24)23-32(28,29)21-6-2-1-5-19(21)25(26)27/h1-2,5-12,14,23H,3-4,13H2
InChIKeyHCALFUCDMJETJG-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.68
Rot. Bonds6

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

N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide (PubChem CID 43990523) has the molecular formula C21H18FN3O6S2 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
PubChem CID43990523
Molecular FormulaC21H18FN3O6S2
Molecular Weight491.52 g/mol
Exact Mass491.06
IUPAC NameN-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H18FN3O6S2/c22-16-8-11-18(12-9-16)33(30,31)24-13-3-4-15-7-10-17(14-20(15)24)23-32(28,29)21-6-2-1-5-19(21)25(26)27/h1-2,5-12,14,23H,3-4,13H2
InChIKeyHCALFUCDMJETJG-UHFFFAOYSA-N
XLogP3.68
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.68
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-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-fluorobenzenesulfonamide
CID 18565180
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,5-difluorobenzenesulfonamide
CID 43990471
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzamide
CID 16835287
3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
CID 7517558
2-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 43990514
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 7517597
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2,4-dimethoxybenzenesulfonamide
CID 43990532
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
1-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]methanesulfonamide
CID 43990533

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide (CID 43990523) is N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide?
The InChIKey is HCALFUCDMJETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O6S2/c22-16-8-11-18(12-9-16)33(30,31)24-13-3-4-15-7-10-17(14-20(15)24)23-32(28,29)21-6-2-1-5-19(21)25(26)27/h1-2,5-12,14,23H,3-4,13H2.
What are the key properties of N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide?
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide has a molecular weight of 491.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43990523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).