[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate

C22H18F2N2O6S2 — CID 175772398

IUPAC[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate
SMILESO=C(OS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21)c1ccccc1
InChIInChI=1S/C22H18F2N2O6S2/c23-17-9-11-21(19(24)13-17)33(28,29)25-18-10-8-15-7-4-12-26(20(15)14-18)34(30,31)32-22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,25H,4,7,12H2
InChIKeyQSMDTSJQNLNGKK-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.62
Rot. Bonds6

About [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate

[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate (PubChem CID 175772398) has the molecular formula C22H18F2N2O6S2 and a molecular weight of 508.52 g/mol. Its IUPAC name is [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate.

Molecular Properties

Compound Name[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate
PubChem CID175772398
Molecular FormulaC22H18F2N2O6S2
Molecular Weight508.52 g/mol
Exact Mass508.06
IUPAC Name[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate
SMILESO=C(OS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21)c1ccccc1
InChIInChI=1S/C22H18F2N2O6S2/c23-17-9-11-21(19(24)13-17)33(28,29)25-18-10-8-15-7-4-12-26(20(15)14-18)34(30,31)32-22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,25H,4,7,12H2
InChIKeyQSMDTSJQNLNGKK-UHFFFAOYSA-N
XLogP3.62
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,5-difluorobenzenesulfonamide
CID 43990471
2,4-difluoro-N-[1-[(3-fluorophenyl)methylsulfonyl]-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 141486319
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 27476815
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-fluorobenzenesulfonamide
CID 18565180
2-fluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 7517968
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 20963067
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
CID 175307031
3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
methyl 7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034958
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,4-dimethylbenzenesulfonamide
CID 18565172

Frequently Asked Questions

What is the IUPAC name of [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate?
The IUPAC name of [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate (CID 175772398) is [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate.
What is the SMILES notation for [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate?
The canonical SMILES for [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate is O=C(OS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21)c1ccccc1.
What is the InChIKey of [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate?
The InChIKey is QSMDTSJQNLNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O6S2/c23-17-9-11-21(19(24)13-17)33(28,29)25-18-10-8-15-7-4-12-26(20(15)14-18)34(30,31)32-22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,25H,4,7,12H2.
What are the key properties of [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate?
[7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate has a molecular weight of 508.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl benzoate is sourced from PubChem (CID 175772398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).