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

C22H22N2O9S — CID 2116327

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H22N2O9S/c1-30-19-5-3-15(11-20(19)34(28,29)24-6-8-31-9-7-24)22(27)33-12-17(25)14-2-4-18-16(10-14)23-21(26)13-32-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyVQDINBDMEZJZOO-UHFFFAOYSA-N
MW490.49 g/mol
LogP1.09
Rot. Bonds7

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2116327) has the molecular formula C22H22N2O9S and a molecular weight of 490.49 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2116327
Molecular FormulaC22H22N2O9S
Molecular Weight490.49 g/mol
Exact Mass490.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H22N2O9S/c1-30-19-5-3-15(11-20(19)34(28,29)24-6-8-31-9-7-24)22(27)33-12-17(25)14-2-4-18-16(10-14)23-21(26)13-32-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyVQDINBDMEZJZOO-UHFFFAOYSA-N
XLogP1.09
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-(4-butylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42985506
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55306326
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42986055
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2462470
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18230919
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 2116327) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VQDINBDMEZJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9S/c1-30-19-5-3-15(11-20(19)34(28,29)24-6-8-31-9-7-24)22(27)33-12-17(25)14-2-4-18-16(10-14)23-21(26)13-32-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 490.49 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2116327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).