[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C25H29N3O6S — CID 27475142

IUPAC[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C25H29N3O6S/c1-16-11-12-19(35(32,33)28-13-7-6-8-17(28)2)14-20(16)25(31)34-18(3)24(30)27-15-23(29)26-21-9-4-5-10-22(21)27/h4-5,9-12,14,17-18H,6-8,13,15H2,1-3H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyXPTKNNIMHPLWNL-MSOLQXFVSA-N
MW499.59 g/mol
LogP3.09
Rot. Bonds5

About [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 27475142) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID27475142
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C25H29N3O6S/c1-16-11-12-19(35(32,33)28-13-7-6-8-17(28)2)14-20(16)25(31)34-18(3)24(30)27-15-23(29)26-21-9-4-5-10-22(21)27/h4-5,9-12,14,17-18H,6-8,13,15H2,1-3H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyXPTKNNIMHPLWNL-MSOLQXFVSA-N
XLogP3.09
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421340
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421315
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062638
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-amino-4-fluorobenzoate
CID 27998213
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2661673
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387141
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 97070813
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959416

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 27475142) is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is XPTKNNIMHPLWNL-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-16-11-12-19(35(32,33)28-13-7-6-8-17(28)2)14-20(16)25(31)34-18(3)24(30)27-15-23(29)26-21-9-4-5-10-22(21)27/h4-5,9-12,14,17-18H,6-8,13,15H2,1-3H3,(H,26,29)/t17-,18+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 499.59 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 27475142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).