1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

C13H17NO5S — CID 43234725

IUPAC1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c1-14(10-4-5-20(18,19)8-10)7-13(17)9-2-3-11(15)12(16)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyHFWMSZAYJQIZNN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.40
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone

1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (PubChem CID 43234725) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
PubChem CID43234725
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
SMILESCN(CC(=O)c1ccc(O)c(O)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S/c1-14(10-4-5-20(18,19)8-10)7-13(17)9-2-3-11(15)12(16)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyHFWMSZAYJQIZNN-UHFFFAOYSA-N
XLogP0.40
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
1-(3,4-dihydroxyphenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]ethanone
CID 62547508
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 43797743
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone (CID 43234725) is 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is CN(CC(=O)c1ccc(O)c(O)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
The InChIKey is HFWMSZAYJQIZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-14(10-4-5-20(18,19)8-10)7-13(17)9-2-3-11(15)12(16)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone has a molecular weight of 299.35 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone is sourced from PubChem (CID 43234725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).