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

C13H16ClNO3S — CID 51238233

IUPAC2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyRBGSLDPAGYUNFG-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.53
Rot. Bonds3

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

2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 51238233) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID51238233
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
InChIKeyRBGSLDPAGYUNFG-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39884789
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-chlorophenyl)-N-methylacetamide
CID 61232593
tert-butyl N-[4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]phenyl]carbamate
CID 51933378
N-(4-aminocyclohexyl)-2-(4-chlorophenyl)-N-methylacetamide
CID 79121866

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 51238233) is 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is RBGSLDPAGYUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-15(12-6-7-19(17,18)9-12)13(16)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 301.79 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 51238233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).