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

C23H20FNO6S2 — CID 175307114

IUPACmethyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1
InChIInChI=1S/C23H20FNO6S2/c1-31-23(26)17-4-2-6-20(14-17)32(27,28)21-10-7-16-5-3-13-25(22(16)15-21)33(29,30)19-11-8-18(24)9-12-19/h2,4,6-12,14-15H,3,5,13H2,1H3
InChIKeyZDFKIDTWHLBUNX-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.59
Rot. Bonds5

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

methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate (PubChem CID 175307114) has the molecular formula C23H20FNO6S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate
PubChem CID175307114
Molecular FormulaC23H20FNO6S2
Molecular Weight489.55 g/mol
Exact Mass489.07
IUPAC Namemethyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1
InChIInChI=1S/C23H20FNO6S2/c1-31-23(26)17-4-2-6-20(14-17)32(27,28)21-10-7-16-5-3-13-25(22(16)15-21)33(29,30)19-11-8-18(24)9-12-19/h2,4,6-12,14-15H,3,5,13H2,1H3
InChIKeyZDFKIDTWHLBUNX-UHFFFAOYSA-N
XLogP3.59
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
CID 175307031
1-(4-fluorophenyl)sulfonyl-7-(4-methoxycarbonyl-N-sulfinoanilino)-3,4-dihydro-2H-quinoline
CID 175381269
2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoic acid
CID 175307011
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
3-fluoro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 18565205
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1H-pyrrole-2-carboxamide
CID 90088376
5-chloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-methoxybenzamide
CID 27443748
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 18565135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate (CID 175307114) is methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)c2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1.
What is the InChIKey of methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate?
The InChIKey is ZDFKIDTWHLBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6S2/c1-31-23(26)17-4-2-6-20(14-17)32(27,28)21-10-7-16-5-3-13-25(22(16)15-21)33(29,30)19-11-8-18(24)9-12-19/h2,4,6-12,14-15H,3,5,13H2,1H3.
What are the key properties of methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate?
methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate has a molecular weight of 489.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfonyl]benzoate is sourced from PubChem (CID 175307114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).