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

C12H14F2N2O3S — CID 79773530

IUPAC3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NC2CCCS(=O)(=O)C2)c1F
InChIInChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-7-2-1-5-20(18,19)6-7/h3-4,7H,1-2,5-6,15H2,(H,16,17)
InChIKeyXKSUKWFEUSISSQ-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.85
Rot. Bonds2

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

3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide (PubChem CID 79773530) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
PubChem CID79773530
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NC2CCCS(=O)(=O)C2)c1F
InChIInChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-7-2-1-5-20(18,19)6-7/h3-4,7H,1-2,5-6,15H2,(H,16,17)
InChIKeyXKSUKWFEUSISSQ-UHFFFAOYSA-N
XLogP0.85
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.85
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-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 79772868
3-amino-N-cyclopentyl-2,6-difluorobenzamide
CID 79768023
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
3-amino-2,6-difluoro-N-(oxan-3-yl)benzamide
CID 79773740
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
3-amino-N-(2,2-dimethyloxan-4-yl)-2,6-difluorobenzamide
CID 83027170
3-amino-N-(2,2-dimethylcyclopropyl)-2,6-difluorobenzamide
CID 79773809
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide?
The IUPAC name of 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide (CID 79773530) is 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide is Nc1ccc(F)c(C(=O)NC2CCCS(=O)(=O)C2)c1F.
What is the InChIKey of 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide?
The InChIKey is XKSUKWFEUSISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-7-2-1-5-20(18,19)6-7/h3-4,7H,1-2,5-6,15H2,(H,16,17).
What are the key properties of 3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide?
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide has a molecular weight of 304.32 g/mol, XLogP of 0.85, 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-dioxothian-3-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 79773530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).