2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C16H22N2O4S — CID 110674873

IUPAC2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12(19)17(2)14-6-4-13(5-7-14)10-16(20)18(3)15-8-9-23(21,22)11-15/h4-7,15H,8-11H2,1-3H3
InChIKeyJDRQWPPJRKMHBQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.86
Rot. Bonds4

About 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 110674873) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID110674873
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12(19)17(2)14-6-4-13(5-7-14)10-16(20)18(3)15-8-9-23(21,22)11-15/h4-7,15H,8-11H2,1-3H3
InChIKeyJDRQWPPJRKMHBQ-UHFFFAOYSA-N
XLogP0.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
tert-butyl N-[4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]phenyl]carbamate
CID 51933378
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110772403
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690829
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7918901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 110674873) is 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CC(=O)N(C)c1ccc(CC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is JDRQWPPJRKMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12(19)17(2)14-6-4-13(5-7-14)10-16(20)18(3)15-8-9-23(21,22)11-15/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 338.43 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 110674873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).