[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

C25H31N3O8S — CID 4844934

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C25H31N3O8S/c1-17-13-28(14-18(2)36-17)24(30)15-35-25(31)16-34-22-9-7-21(8-10-22)27(4)37(32,33)23-11-5-20(6-12-23)26-19(3)29/h5-12,17-18H,13-16H2,1-4H3,(H,26,29)
InChIKeyAMDKMJXCPYEHJL-UHFFFAOYSA-N
MW533.60 g/mol
LogP2.03
Rot. Bonds9

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 4844934) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID4844934
Molecular FormulaC25H31N3O8S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CC(C)OC(C)C3)cc2)cc1
InChIInChI=1S/C25H31N3O8S/c1-17-13-28(14-18(2)36-17)24(30)15-35-25(31)16-34-22-9-7-21(8-10-22)27(4)37(32,33)23-11-5-20(6-12-23)26-19(3)29/h5-12,17-18H,13-16H2,1-4H3,(H,26,29)
InChIKeyAMDKMJXCPYEHJL-UHFFFAOYSA-N
XLogP2.03
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 24982761
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 51723611
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8609325
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3982898
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
N-[4-[methyl-(4-prop-2-enoxyphenyl)sulfamoyl]phenyl]acetamide
CID 100501598
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23850338
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2340547
N-[4-[2-(2-methylmorpholin-4-yl)-2-oxoethoxy]phenyl]acetamide
CID 51293775
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 5224731

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 4844934) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)N3CC(C)OC(C)C3)cc2)cc1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is AMDKMJXCPYEHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8S/c1-17-13-28(14-18(2)36-17)24(30)15-35-25(31)16-34-22-9-7-21(8-10-22)27(4)37(32,33)23-11-5-20(6-12-23)26-19(3)29/h5-12,17-18H,13-16H2,1-4H3,(H,26,29).
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 533.60 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 4844934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).