3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide

C13H16N2O4S — CID 43057320

IUPAC3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
SMILESCC1(NC(=O)c2cccc(C(N)=O)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S/c1-13(5-6-20(18,19)8-13)15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7H,5-6,8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHCXDYXLETFPELD-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.09
Rot. Bonds3

About 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide

3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide (PubChem CID 43057320) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
PubChem CID43057320
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
SMILESCC1(NC(=O)c2cccc(C(N)=O)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S/c1-13(5-6-20(18,19)8-13)15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7H,5-6,8H2,1H3,(H2,14,16)(H,15,17)
InChIKeyHCXDYXLETFPELD-UHFFFAOYSA-N
XLogP0.09
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenoxybenzamide
CID 7770326
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
4-hydrazinyl-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 63211713
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
CID 166181280
N-(3-methyl-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998184
6-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
CID 62240532
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712167
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide (CID 43057320) is 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide is CC1(NC(=O)c2cccc(C(N)=O)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide?
The InChIKey is HCXDYXLETFPELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(5-6-20(18,19)8-13)15-12(17)10-4-2-3-9(7-10)11(14)16/h2-4,7H,5-6,8H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide?
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide has a molecular weight of 296.35 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 43057320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).