1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide

C13H14F3NO3S — CID 110860856

IUPAC1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-4-1-5-11(7-10)17-12(18)9-3-2-6-21(19,20)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,17,18)
InChIKeyPICQXBPTMMRRRL-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.47
Rot. Bonds2

About 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide

1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide (PubChem CID 110860856) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
PubChem CID110860856
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)10-4-1-5-11(7-10)17-12(18)9-3-2-6-21(19,20)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,17,18)
InChIKeyPICQXBPTMMRRRL-UHFFFAOYSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
CID 110865274
N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide;hydrochloride
CID 91623950
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide (CID 110860856) is 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide?
The InChIKey is PICQXBPTMMRRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)10-4-1-5-11(7-10)17-12(18)9-3-2-6-21(19,20)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,17,18).
What are the key properties of 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide?
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide has a molecular weight of 321.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide is sourced from PubChem (CID 110860856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).