[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

C18H25N3O7S — CID 4840504

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H25N3O7S/c1-12-9-21(10-13(2)28-12)17(23)11-27-18(24)8-19-29(25,26)16-6-4-15(5-7-16)20-14(3)22/h4-7,12-13,19H,8-11H2,1-3H3,(H,20,22)
InChIKeyPESIRJXPXHDMNL-UHFFFAOYSA-N
MW427.48 g/mol
LogP0.10
Rot. Bonds7

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 4840504) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID4840504
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H25N3O7S/c1-12-9-21(10-13(2)28-12)17(23)11-27-18(24)8-19-29(25,26)16-6-4-15(5-7-16)20-14(3)22/h4-7,12-13,19H,8-11H2,1-3H3,(H,20,22)
InChIKeyPESIRJXPXHDMNL-UHFFFAOYSA-N
XLogP0.10
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 4840504) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is PESIRJXPXHDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-12-9-21(10-13(2)28-12)17(23)11-27-18(24)8-19-29(25,26)16-6-4-15(5-7-16)20-14(3)22/h4-7,12-13,19H,8-11H2,1-3H3,(H,20,22).
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 427.48 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4840504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).