N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide

C12H13F2NO3S — CID 110865274

IUPACN-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13F2NO3S/c13-9-4-1-5-10(14)11(9)15-12(16)8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)
InChIKeyIGFXPUXYSLYITL-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.73
Rot. Bonds2

About N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide

N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide (PubChem CID 110865274) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
PubChem CID110865274
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC NameN-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
SMILESO=C(Nc1c(F)cccc1F)C1CCCS(=O)(=O)C1
InChIInChI=1S/C12H13F2NO3S/c13-9-4-1-5-10(14)11(9)15-12(16)8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16)
InChIKeyIGFXPUXYSLYITL-UHFFFAOYSA-N
XLogP1.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
N-(2,6-difluorophenyl)-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63922156
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
N-(2,6-difluorophenyl)-1-methylpiperidine-2-carboxamide
CID 110865260
(3R)-N-(4-bromo-2-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534988
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
(3R)-N-(2,5-difluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 51534986
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide (CID 110865274) is N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide is O=C(Nc1c(F)cccc1F)C1CCCS(=O)(=O)C1.
What is the InChIKey of N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide?
The InChIKey is IGFXPUXYSLYITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-9-4-1-5-10(14)11(9)15-12(16)8-3-2-6-19(17,18)7-8/h1,4-5,8H,2-3,6-7H2,(H,15,16).
What are the key properties of N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide?
N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 110865274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).