2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H20N2O4S — CID 17480753

IUPAC2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O4S/c1-11(18)16-13-5-3-12(4-6-13)9-15(19)17(2)14-7-8-22(20,21)10-14/h3-6,14H,7-10H2,1-2H3,(H,16,18)
InChIKeyVBOJHABKVYWHBP-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.83
Rot. Bonds4

About 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 17480753) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID17480753
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)Nc1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O4S/c1-11(18)16-13-5-3-12(4-6-13)9-15(19)17(2)14-7-8-22(20,21)10-14/h3-6,14H,7-10H2,1-2H3,(H,16,18)
InChIKeyVBOJHABKVYWHBP-UHFFFAOYSA-N
XLogP0.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]phenyl]carbamate
CID 51933378
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
2-(4-acetamidophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51923302
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 17480753) is 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CC(=O)Nc1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is VBOJHABKVYWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11(18)16-13-5-3-12(4-6-13)9-15(19)17(2)14-7-8-22(20,21)10-14/h3-6,14H,7-10H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 324.40 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 17480753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).