2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H18ClNO4S — CID 110767252

IUPAC2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCOc1ccc(Cl)cc1CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO4S/c1-16(12-5-6-21(18,19)9-12)14(17)8-10-7-11(15)3-4-13(10)20-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyWTRUYBVNTKPHLU-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.54
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 110767252) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID110767252
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCOc1ccc(Cl)cc1CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO4S/c1-16(12-5-6-21(18,19)9-12)14(17)8-10-7-11(15)3-4-13(10)20-2/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyWTRUYBVNTKPHLU-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7669313
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 110767252) is 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is COc1ccc(Cl)cc1CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is WTRUYBVNTKPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-16(12-5-6-21(18,19)9-12)14(17)8-10-7-11(15)3-4-13(10)20-2/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 331.82 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 110767252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).