3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C16H22N2O4S — CID 109026665

IUPAC3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(=O)c1ccc(NCCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12(19)13-3-5-14(6-4-13)17-9-7-16(20)18(2)15-8-10-23(21,22)11-15/h3-6,15,17H,7-11H2,1-2H3
InChIKeyGBIIZVIWKQZCCA-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.34
Rot. Bonds6

About 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 109026665) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID109026665
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(=O)c1ccc(NCCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12(19)13-3-5-14(6-4-13)17-9-7-16(20)18(2)15-8-10-23(21,22)11-15/h3-6,15,17H,7-11H2,1-2H3
InChIKeyGBIIZVIWKQZCCA-UHFFFAOYSA-N
XLogP1.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 109026665) is 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(=O)c1ccc(NCCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is GBIIZVIWKQZCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12(19)13-3-5-14(6-4-13)17-9-7-16(20)18(2)15-8-10-23(21,22)11-15/h3-6,15,17H,7-11H2,1-2H3.
What are the key properties of 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 338.43 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 109026665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).