2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C17H25N3O5S — CID 96520987

IUPAC2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CNc1cc(NC(C)=O)ccc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-4-20(14-7-8-26(23,24)11-14)17(22)10-18-15-9-13(19-12(2)21)5-6-16(15)25-3/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyCGLPZBYPACHUPB-AWEZNQCLSA-N
MW383.47 g/mol
LogP1.10
Rot. Bonds7

About 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 96520987) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID96520987
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CNc1cc(NC(C)=O)ccc1OC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-4-20(14-7-8-26(23,24)11-14)17(22)10-18-15-9-13(19-12(2)21)5-6-16(15)25-3/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyCGLPZBYPACHUPB-AWEZNQCLSA-N
XLogP1.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-acetamido-2-methoxyanilino)-N-cyclohexyl-N-ethylacetamide
CID 55437224
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109003567
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950170
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663221
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003562
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 96520987) is 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CNc1cc(NC(C)=O)ccc1OC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is CGLPZBYPACHUPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-4-20(14-7-8-26(23,24)11-14)17(22)10-18-15-9-13(19-12(2)21)5-6-16(15)25-3/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 383.47 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 96520987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).