4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide

C13H17NO5S2 — CID 3738114

IUPAC4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-3-5-13(6-4-11)21(18,19)14(2)12-7-8-20(16,17)9-12/h3-6,12H,7-9H2,1-2H3
InChIKeyLGHNOLXQTJSBIN-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.70
Rot. Bonds4

About 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide

4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide (PubChem CID 3738114) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
PubChem CID3738114
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-3-5-13(6-4-11)21(18,19)14(2)12-7-8-20(16,17)9-12/h3-6,12H,7-9H2,1-2H3
InChIKeyLGHNOLXQTJSBIN-UHFFFAOYSA-N
XLogP0.70
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
4-[cyclohexyl(methyl)sulfamoyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 55565647
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide (CID 3738114) is 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The InChIKey is LGHNOLXQTJSBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-10(15)11-3-5-13(6-4-11)21(18,19)14(2)12-7-8-20(16,17)9-12/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 3738114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).