2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide

C13H17NO5S3 — CID 94186594

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S3/c1-10-4-2-3-5-12(10)22(18,19)14-13(15)8-20-11-6-7-21(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyODFVMLZHZAKQJP-LLVKDONJSA-N
MW363.48 g/mol
LogP0.72
Rot. Bonds5

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide (PubChem CID 94186594) has the molecular formula C13H17NO5S3 and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide
PubChem CID94186594
Molecular FormulaC13H17NO5S3
Molecular Weight363.48 g/mol
Exact Mass363.03
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO5S3/c1-10-4-2-3-5-12(10)22(18,19)14-13(15)8-20-11-6-7-21(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyODFVMLZHZAKQJP-LLVKDONJSA-N
XLogP0.72
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]acetamide
CID 9426123
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52835383
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 3164029
3-cyclopentyl-N-(2-methylphenyl)sulfonylpropanamide
CID 47108856
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895256
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297424

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide (CID 94186594) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide is Cc1ccccc1S(=O)(=O)NC(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide?
The InChIKey is ODFVMLZHZAKQJP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO5S3/c1-10-4-2-3-5-12(10)22(18,19)14-13(15)8-20-11-6-7-21(16,17)9-11/h2-5,11H,6-9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide has a molecular weight of 363.48 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 94186594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).