[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C26H26N2O5S — CID 2585452

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-19-12-14-22(15-13-19)27(2)34(31,32)23-10-5-8-21(17-23)26(30)33-18-25(29)28-16-6-9-20-7-3-4-11-24(20)28/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3
InChIKeyRCNVITIVIQQCFX-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.96
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2585452) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2585452
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-19-12-14-22(15-13-19)27(2)34(31,32)23-10-5-8-21(17-23)26(30)33-18-25(29)28-16-6-9-20-7-3-4-11-24(20)28/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3
InChIKeyRCNVITIVIQQCFX-UHFFFAOYSA-N
XLogP3.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604678
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604552
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081809
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 26911133
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604446
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413223
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2585452) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)cc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is RCNVITIVIQQCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-19-12-14-22(15-13-19)27(2)34(31,32)23-10-5-8-21(17-23)26(30)33-18-25(29)28-16-6-9-20-7-3-4-11-24(20)28/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 478.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).