3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C14H19NO5S2 — CID 110294969

IUPAC3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)(=O)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S2/c1-15(12-7-9-21(17,18)11-12)14(16)8-10-22(19,20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyUFFDKIFQHROUCQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.50
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 110294969) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID110294969
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)(=O)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S2/c1-15(12-7-9-21(17,18)11-12)14(16)8-10-22(19,20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyUFFDKIFQHROUCQ-UHFFFAOYSA-N
XLogP0.50
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[benzyl(methylsulfonyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113150439
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113119455
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 110294969) is 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCS(=O)(=O)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is UFFDKIFQHROUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-15(12-7-9-21(17,18)11-12)14(16)8-10-22(19,20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 345.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 110294969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).