[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C20H20N2O7S — CID 2119549

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H20N2O7S/c1-13-3-6-15(7-4-13)30(26,27)22(2)10-20(25)29-11-17(23)14-5-8-18-16(9-14)21-19(24)12-28-18/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyKRDLHPARORNGKN-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.37
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2119549) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID2119549
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H20N2O7S/c1-13-3-6-15(7-4-13)30(26,27)22(2)10-20(25)29-11-17(23)14-5-8-18-16(9-14)21-19(24)12-28-18/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyKRDLHPARORNGKN-UHFFFAOYSA-N
XLogP1.37
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 2119549) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KRDLHPARORNGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-13-3-6-15(7-4-13)30(26,27)22(2)10-20(25)29-11-17(23)14-5-8-18-16(9-14)21-19(24)12-28-18/h3-9H,10-12H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 432.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2119549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).