2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide

C11H8F4N2O4S — CID 138056946

IUPAC2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)C(F)C(F)(F)F)ccc2N1
InChIInChI=1S/C11H8F4N2O4S/c12-9(11(13,14)15)10(19)16-5-1-2-6-7(3-5)22(20,21)4-8(18)17-6/h1-3,9H,4H2,(H,16,19)(H,17,18)
InChIKeyQTVQJEGVHVJNIA-UHFFFAOYSA-N
MW340.25 g/mol
LogP1.25
Rot. Bonds2

About 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide

2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide (PubChem CID 138056946) has the molecular formula C11H8F4N2O4S and a molecular weight of 340.25 g/mol. Its IUPAC name is 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide.

Molecular Properties

Compound Name2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
PubChem CID138056946
Molecular FormulaC11H8F4N2O4S
Molecular Weight340.25 g/mol
Exact Mass340.01
IUPAC Name2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide
SMILESO=C1CS(=O)(=O)c2cc(NC(=O)C(F)C(F)(F)F)ccc2N1
InChIInChI=1S/C11H8F4N2O4S/c12-9(11(13,14)15)10(19)16-5-1-2-6-7(3-5)22(20,21)4-8(18)17-6/h1-3,9H,4H2,(H,16,19)(H,17,18)
InChIKeyQTVQJEGVHVJNIA-UHFFFAOYSA-N
XLogP1.25
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethenylcyclohexyl)-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)acetamide
CID 166256774
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
2-bromo-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)thiophene-3-carboxamide
CID 154848375
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-3-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)urea
CID 167876709
4-methyl-2-phenyl-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)pyrrolidine-1-carboxamide
CID 167925519
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 59150138
(2S)-2-amino-3,3-dimethyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanamide
CID 61154271
2,2-difluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 113219045
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 119281522
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide;hydrochloride
CID 119281521
2-bromo-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanamide
CID 107903528
3-amino-2-hydroxy-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 115180257

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide?
The IUPAC name of 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide (CID 138056946) is 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide.
What is the SMILES notation for 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide?
The canonical SMILES for 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide is O=C1CS(=O)(=O)c2cc(NC(=O)C(F)C(F)(F)F)ccc2N1.
What is the InChIKey of 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide?
The InChIKey is QTVQJEGVHVJNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O4S/c12-9(11(13,14)15)10(19)16-5-1-2-6-7(3-5)22(20,21)4-8(18)17-6/h1-3,9H,4H2,(H,16,19)(H,17,18).
What are the key properties of 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide?
2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide has a molecular weight of 340.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetrafluoro-N-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-7-yl)propanamide is sourced from PubChem (CID 138056946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).