methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate

C25H26N2O8S2 — CID 141486276

IUPACmethyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C25H26N2O8S2/c1-33-19-12-13-22(34-2)24(16-19)36(29,30)26-18-11-10-17-7-6-14-27(21(17)15-18)37(31,32)23-9-5-4-8-20(23)25(28)35-3/h4-5,8-13,15-16,26H,6-7,14H2,1-3H3
InChIKeyJXLQRYOMHFGWIB-UHFFFAOYSA-N
MW546.62 g/mol
LogP3.43
Rot. Bonds8

About methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate

methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (PubChem CID 141486276) has the molecular formula C25H26N2O8S2 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
PubChem CID141486276
Molecular FormulaC25H26N2O8S2
Molecular Weight546.62 g/mol
Exact Mass546.11
IUPAC Namemethyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C25H26N2O8S2/c1-33-19-12-13-22(34-2)24(16-19)36(29,30)26-18-11-10-17-7-6-14-27(21(17)15-18)37(31,32)23-9-5-4-8-20(23)25(28)35-3/h4-5,8-13,15-16,26H,6-7,14H2,1-3H3
InChIKeyJXLQRYOMHFGWIB-UHFFFAOYSA-N
XLogP3.43
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate with MolForge

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Related Compounds

methyl 2-[[7-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
CID 141486301
methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
CID 141486298
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2,4-dimethoxybenzenesulfonamide
CID 43990532
methyl 2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoate
CID 51170271
4-methoxy-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 7517962
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methoxybenzenesulfonamide
CID 18565201
methyl 2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate
CID 175307009
1-(2,5-dimethoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291977
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 20963062
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanesulfonamide
CID 43990576
methyl N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 16835393
methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate (CID 141486276) is methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21.
What is the InChIKey of methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
The InChIKey is JXLQRYOMHFGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8S2/c1-33-19-12-13-22(34-2)24(16-19)36(29,30)26-18-11-10-17-7-6-14-27(21(17)15-18)37(31,32)23-9-5-4-8-20(23)25(28)35-3/h4-5,8-13,15-16,26H,6-7,14H2,1-3H3.
What are the key properties of methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate?
methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate has a molecular weight of 546.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(2,5-dimethoxyphenyl)sulfonylamino]-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 141486276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).