[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

C24H25N3O8S — CID 3982898

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C24H25N3O8S/c1-17(28)26-18-5-11-22(12-6-18)36(31,32)27(2)19-7-9-20(10-8-19)34-16-24(30)35-15-23(29)25-14-21-4-3-13-33-21/h3-13H,14-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyDBVJAOBZGUHEHO-UHFFFAOYSA-N
MW515.54 g/mol
LogP2.30
Rot. Bonds11

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 3982898) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID3982898
Molecular FormulaC24H25N3O8S
Molecular Weight515.54 g/mol
Exact Mass515.14
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NCc3ccco3)cc2)cc1
InChIInChI=1S/C24H25N3O8S/c1-17(28)26-18-5-11-22(12-6-18)36(31,32)27(2)19-7-9-20(10-8-19)34-16-24(30)35-15-23(29)25-14-21-4-3-13-33-21/h3-13H,14-16H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyDBVJAOBZGUHEHO-UHFFFAOYSA-N
XLogP2.30
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate with MolForge

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23850338
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4844934
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 25039582
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-(furan-2-ylmethyl)acetamide
CID 100788465
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2428192
N-(furan-2-ylmethyl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 126384368
N-[4-[methyl-(4-prop-2-enoxyphenyl)sulfamoyl]phenyl]acetamide
CID 100501598
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590459
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2340547
[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 2339750

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 3982898) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)NCc3ccco3)cc2)cc1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is DBVJAOBZGUHEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-17(28)26-18-5-11-22(12-6-18)36(31,32)27(2)19-7-9-20(10-8-19)34-16-24(30)35-15-23(29)25-14-21-4-3-13-33-21/h3-13H,14-16H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 515.54 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 3982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).