2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide

C18H27N3O5S2 — CID 164663297

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN(NC2CCS(=O)(=O)C2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27N3O5S2/c1-2-14-4-3-5-15(10-14)19-18(22)11-21(17-7-9-28(25,26)13-17)20-16-6-8-27(23,24)12-16/h3-5,10,16-17,20H,2,6-9,11-13H2,1H3,(H,19,22)
InChIKeyXSJGVFGHZOMICY-UHFFFAOYSA-N
MW429.56 g/mol
LogP0.37
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide (PubChem CID 164663297) has the molecular formula C18H27N3O5S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide
PubChem CID164663297
Molecular FormulaC18H27N3O5S2
Molecular Weight429.56 g/mol
Exact Mass429.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)CN(NC2CCS(=O)(=O)C2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27N3O5S2/c1-2-14-4-3-5-15(10-14)19-18(22)11-21(17-7-9-28(25,26)13-17)20-16-6-8-27(23,24)12-16/h3-5,10,16-17,20H,2,6-9,11-13H2,1H3,(H,19,22)
InChIKeyXSJGVFGHZOMICY-UHFFFAOYSA-N
XLogP0.37
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-acetylphenyl)acetamide
CID 113165079
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
N-(3-ethylphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607180
3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 43649035
3-[cyclopropyl-[2-(3-ethylanilino)-2-oxoethyl]amino]propanoic acid
CID 60838182
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152413
2-[2-aminoethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-N-(3-ethylphenyl)acetamide
CID 164663289
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide (CID 164663297) is 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)CN(NC2CCS(=O)(=O)C2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide?
The InChIKey is XSJGVFGHZOMICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S2/c1-2-14-4-3-5-15(10-14)19-18(22)11-21(17-7-9-28(25,26)13-17)20-16-6-8-27(23,24)12-16/h3-5,10,16-17,20H,2,6-9,11-13H2,1H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide has a molecular weight of 429.56 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(1,1-dioxothiolan-3-yl)amino]amino]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 164663297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).