methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate

C25H28N2O6S — CID 1162423

IUPACmethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H28N2O6S/c1-16-11-19-13-20(24(28)26-23(19)12-17(16)2)14-27(15-21-5-4-10-33-21)34(30,31)22-8-6-18(7-9-22)25(29)32-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyIGFPXKGODGILBS-OAQYLSRUSA-N
MW484.57 g/mol
LogP3.30
Rot. Bonds7

About methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate

methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate (PubChem CID 1162423) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
PubChem CID1162423
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Namemethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H28N2O6S/c1-16-11-19-13-20(24(28)26-23(19)12-17(16)2)14-27(15-21-5-4-10-33-21)34(30,31)22-8-6-18(7-9-22)25(29)32-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyIGFPXKGODGILBS-OAQYLSRUSA-N
XLogP3.30
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162428
methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162173
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1165098
ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 6551364
4-acetyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3184134
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
4-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1073171
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3765229
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183997
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40615404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate (CID 1162423) is methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate?
The InChIKey is IGFPXKGODGILBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16-11-19-13-20(24(28)26-23(19)12-17(16)2)14-27(15-21-5-4-10-33-21)34(30,31)22-8-6-18(7-9-22)25(29)32-3/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,26,28)/t21-/m1/s1.
What are the key properties of methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate?
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate has a molecular weight of 484.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1162423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).