[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

C19H26N2O8S2 — CID 55421483

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCCN(C(=O)C(C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O8S2/c1-4-21(16-9-10-30(25,26)12-16)19(24)14(3)29-18(23)11-20-31(27,28)17-7-5-15(6-8-17)13(2)22/h5-8,14,16,20H,4,9-12H2,1-3H3
InChIKeySTBKFBLPJHTRNB-UHFFFAOYSA-N
MW474.56 g/mol
LogP0.13
Rot. Bonds9

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (PubChem CID 55421483) has the molecular formula C19H26N2O8S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
PubChem CID55421483
Molecular FormulaC19H26N2O8S2
Molecular Weight474.56 g/mol
Exact Mass474.11
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCCN(C(=O)C(C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O8S2/c1-4-21(16-9-10-30(25,26)12-16)19(24)14(3)29-18(23)11-20-31(27,28)17-7-5-15(6-8-17)13(2)22/h5-8,14,16,20H,4,9-12H2,1-3H3
InChIKeySTBKFBLPJHTRNB-UHFFFAOYSA-N
XLogP0.13
TPSA143.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55425473
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386464
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
2-[(3,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 112994303
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55423994
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55420678

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (CID 55421483) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is CCN(C(=O)C(C)OC(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The InChIKey is STBKFBLPJHTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8S2/c1-4-21(16-9-10-30(25,26)12-16)19(24)14(3)29-18(23)11-20-31(27,28)17-7-5-15(6-8-17)13(2)22/h5-8,14,16,20H,4,9-12H2,1-3H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate has a molecular weight of 474.56 g/mol, XLogP of 0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55421483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).