5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide

C13H18N2O3S — CID 102704893

IUPAC5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)NC2CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-8-5-9(2)12(14)6-11(8)13(16)15-10-3-4-19(17,18)7-10/h5-6,10H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyJOHIXDMONSZJSM-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.80
Rot. Bonds2

About 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide

5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide (PubChem CID 102704893) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
PubChem CID102704893
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide
SMILESCc1cc(C)c(C(=O)NC2CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C13H18N2O3S/c1-8-5-9(2)12(14)6-11(8)13(16)15-10-3-4-19(17,18)7-10/h5-6,10H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyJOHIXDMONSZJSM-UHFFFAOYSA-N
XLogP0.80
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
CID 61090998
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
5-amino-2,4-dimethyl-N-(4-methylcyclohexyl)benzamide
CID 102704816
5-amino-N-(4-hydroxycyclohexyl)-2,4-dimethylbenzamide
CID 102704817
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
5-amino-N-(1,1-dioxothiolan-3-yl)-2-methylpyridine-3-carboxamide
CID 54917004
5-amino-2,4-dimethyl-N-(1-methylpiperidin-3-yl)benzamide
CID 102705323
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide?
The IUPAC name of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide (CID 102704893) is 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide is Cc1cc(C)c(C(=O)NC2CCS(=O)(=O)C2)cc1N.
What is the InChIKey of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide?
The InChIKey is JOHIXDMONSZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-5-9(2)12(14)6-11(8)13(16)15-10-3-4-19(17,18)7-10/h5-6,10H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide?
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide has a molecular weight of 282.37 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-dimethylbenzamide is sourced from PubChem (CID 102704893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).