2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide

C14H20N2O4S — CID 51182938

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-16(12-6-7-21(18,19)10-12)9-14(17)15-11-4-3-5-13(8-11)20-2/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)
InChIKeyQIJJFBQSLYBTQG-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide (PubChem CID 51182938) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
PubChem CID51182938
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-16(12-6-7-21(18,19)10-12)9-14(17)15-11-4-3-5-13(8-11)20-2/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17)
InChIKeyQIJJFBQSLYBTQG-UHFFFAOYSA-N
XLogP0.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
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
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
N-(3-methoxyphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922797
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9438095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide
CID 55849999
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide (CID 51182938) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide?
The InChIKey is QIJJFBQSLYBTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(12-6-7-21(18,19)10-12)9-14(17)15-11-4-3-5-13(8-11)20-2/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,15,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide has a molecular weight of 312.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 51182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).