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

C24H21F3N2O7S2 — CID 141486301

IUPACmethyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H21F3N2O7S2/c1-35-23(30)20-6-2-3-7-22(20)38(33,34)29-14-4-5-16-8-9-17(15-21(16)29)28-37(31,32)19-12-10-18(11-13-19)36-24(25,26)27/h2-3,6-13,15,28H,4-5,14H2,1H3
InChIKeyCLSLSASOMSMJOR-UHFFFAOYSA-N
MW570.57 g/mol
LogP4.31
Rot. Bonds7

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

methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (PubChem CID 141486301) has the molecular formula C24H21F3N2O7S2 and a molecular weight of 570.57 g/mol. Its IUPAC name is methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
PubChem CID141486301
Molecular FormulaC24H21F3N2O7S2
Molecular Weight570.57 g/mol
Exact Mass570.07
IUPAC Namemethyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C24H21F3N2O7S2/c1-35-23(30)20-6-2-3-7-22(20)38(33,34)29-14-4-5-16-8-9-17(15-21(16)29)28-37(31,32)19-12-10-18(11-13-19)36-24(25,26)27/h2-3,6-13,15,28H,4-5,14H2,1H3
InChIKeyCLSLSASOMSMJOR-UHFFFAOYSA-N
XLogP4.31
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
CID 141486276
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
4-methoxy-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 7517962
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271
methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
CID 175307009
2-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 43990514
4-methoxy-N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 27443628
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanesulfonamide
CID 43990576
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-fluorobenzenesulfonamide
CID 18565180
methyl N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 16835393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (CID 141486301) is methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The InChIKey is CLSLSASOMSMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O7S2/c1-35-23(30)20-6-2-3-7-22(20)38(33,34)29-14-4-5-16-8-9-17(15-21(16)29)28-37(31,32)19-12-10-18(11-13-19)36-24(25,26)27/h2-3,6-13,15,28H,4-5,14H2,1H3.
What are the key properties of methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate has a molecular weight of 570.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 141486301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).