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

C12H14F2N2O3S — CID 81041559

IUPAC3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1F
InChIInChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,15H2,(H,16,17)
InChIKeyIWVVYYYKDBQFMT-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.85
Rot. Bonds3

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

3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide (PubChem CID 81041559) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
PubChem CID81041559
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
SMILESNc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1F
InChIInChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,15H2,(H,16,17)
InChIKeyIWVVYYYKDBQFMT-UHFFFAOYSA-N
XLogP0.85
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
3-amino-N-(cyclohexylmethyl)-2,6-difluorobenzamide
CID 79773789
3-amino-2,6-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 79773461
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
3-amino-2,6-difluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79772907
3-amino-2,6-difluoro-N-(oxan-3-ylmethyl)benzamide
CID 79773802
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530
3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 79772902
3-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
CID 79758259
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 79772868
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide?
The IUPAC name of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide (CID 81041559) is 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide is Nc1ccc(F)c(C(=O)NCC2CCCS2(=O)=O)c1F.
What is the InChIKey of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide?
The InChIKey is IWVVYYYKDBQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-8-3-4-9(15)11(14)10(8)12(17)16-6-7-2-1-5-20(7,18)19/h3-4,7H,1-2,5-6,15H2,(H,16,17).
What are the key properties of 3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide?
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide has a molecular weight of 304.32 g/mol, XLogP of 0.85, 3 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-2-yl)methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 81041559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).