N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide

C14H17NO4S — CID 110861051

IUPACN-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H17NO4S/c1-10(16)11-4-2-6-13(8-11)15-14(17)12-5-3-7-20(18,19)9-12/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,15,17)
InChIKeyKBYSGJRLCFXRDF-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.65
Rot. Bonds3

About N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide

N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide (PubChem CID 110861051) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
PubChem CID110861051
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC NameN-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H17NO4S/c1-10(16)11-4-2-6-13(8-11)15-14(17)12-5-3-7-20(18,19)9-12/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,15,17)
InChIKeyKBYSGJRLCFXRDF-UHFFFAOYSA-N
XLogP1.65
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
1,1-dioxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiolane-3-carboxamide
CID 18140060
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
CID 110865274
(1S,5S)-N-(3-acetylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50986057
N-(3-acetylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013625

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide (CID 110861051) is N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide is CC(=O)c1cccc(NC(=O)C2CCCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide?
The InChIKey is KBYSGJRLCFXRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10(16)11-4-2-6-13(8-11)15-14(17)12-5-3-7-20(18,19)9-12/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,15,17).
What are the key properties of N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide?
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 110861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).