[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C20H21N3O6S — CID 2079114

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H21N3O6S/c1-14-7-9-15(10-8-14)30(27,28)22(2)12-20(26)29-13-19(25)23-11-18(24)21-16-5-3-4-6-17(16)23/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyFZBDPNNTWILNBA-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.14
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2079114) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID2079114
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H21N3O6S/c1-14-7-9-15(10-8-14)30(27,28)22(2)12-20(26)29-13-19(25)23-11-18(24)21-16-5-3-4-6-17(16)23/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyFZBDPNNTWILNBA-UHFFFAOYSA-N
XLogP1.14
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 2079114) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is FZBDPNNTWILNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-14-7-9-15(10-8-14)30(27,28)22(2)12-20(26)29-13-19(25)23-11-18(24)21-16-5-3-4-6-17(16)23/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 431.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2079114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).