3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide

C11H12F2N2O3S — CID 79772868

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NC2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C11H12F2N2O3S/c12-7-1-2-8(14)10(13)9(7)11(16)15-6-3-4-19(17,18)5-6/h1-2,6H,3-5,14H2,(H,15,16)
InChIKeyXIBYRVQWOIUISS-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.46
Rot. Bonds2

About 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide

3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide (PubChem CID 79772868) has the molecular formula C11H12F2N2O3S and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
PubChem CID79772868
Molecular FormulaC11H12F2N2O3S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NC2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C11H12F2N2O3S/c12-7-1-2-8(14)10(13)9(7)11(16)15-6-3-4-19(17,18)5-6/h1-2,6H,3-5,14H2,(H,15,16)
InChIKeyXIBYRVQWOIUISS-UHFFFAOYSA-N
XLogP0.46
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.46
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

3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530
3-amino-N-cyclopentyl-2,6-difluorobenzamide
CID 79768023
3-amino-N-(3,5-dimethylcyclohexyl)-2,6-difluorobenzamide
CID 79773246
5-amino-N-(1,1-dioxothiolan-3-yl)-2,4-difluorobenzamide
CID 61090998
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
3-amino-2,6-difluoro-N-(oxan-3-yl)benzamide
CID 79773740
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
CID 79773509
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
3-amino-N-(2,2-dimethyloxan-4-yl)-2,6-difluorobenzamide
CID 83027170
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
3-amino-N-(2,2-dimethylcyclopropyl)-2,6-difluorobenzamide
CID 79773809
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide (CID 79772868) is 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide is Nc1ccc(F)c(C(=O)NC2CCS(=O)(=O)C2)c1F.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
The InChIKey is XIBYRVQWOIUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3S/c12-7-1-2-8(14)10(13)9(7)11(16)15-6-3-4-19(17,18)5-6/h1-2,6H,3-5,14H2,(H,15,16).
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide has a molecular weight of 290.29 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 79772868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).