[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C23H24N2O8S — CID 2347240

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1
InChIInChI=1S/C23H24N2O8S/c26-20(17-4-7-21-19(13-17)24-22(27)15-32-21)14-33-23(28)8-3-16-1-5-18(6-2-16)34(29,30)25-9-11-31-12-10-25/h1-2,4-7,13H,3,8-12,14-15H2,(H,24,27)
InChIKeyXAXCALAAARPXDQ-UHFFFAOYSA-N
MW488.52 g/mol
LogP1.40
Rot. Bonds8

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2347240) has the molecular formula C23H24N2O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2347240
Molecular FormulaC23H24N2O8S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1
InChIInChI=1S/C23H24N2O8S/c26-20(17-4-7-21-19(13-17)24-22(27)15-32-21)14-33-23(28)8-3-16-1-5-18(6-2-16)34(29,30)25-9-11-31-12-10-25/h1-2,4-7,13H,3,8-12,14-15H2,(H,24,27)
InChIKeyXAXCALAAARPXDQ-UHFFFAOYSA-N
XLogP1.40
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2347240) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is XAXCALAAARPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O8S/c26-20(17-4-7-21-19(13-17)24-22(27)15-32-21)14-33-23(28)8-3-16-1-5-18(6-2-16)34(29,30)25-9-11-31-12-10-25/h1-2,4-7,13H,3,8-12,14-15H2,(H,24,27).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 488.52 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2347240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).