1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine

C11H15FN2O2S — CID 84637041

IUPAC1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
SMILESCC(N)CN1CCS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H15FN2O2S/c1-8(13)7-14-5-6-17(15,16)10-4-2-3-9(12)11(10)14/h2-4,8H,5-7,13H2,1H3
InChIKeyRWORKQSELHYUGT-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.77
Rot. Bonds2

About 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine

1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine (PubChem CID 84637041) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
PubChem CID84637041
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
SMILESCC(N)CN1CCS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C11H15FN2O2S/c1-8(13)7-14-5-6-17(15,16)10-4-2-3-9(12)11(10)14/h2-4,8H,5-7,13H2,1H3
InChIKeyRWORKQSELHYUGT-UHFFFAOYSA-N
XLogP0.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The IUPAC name of 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine (CID 84637041) is 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine.
What is the SMILES notation for 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The canonical SMILES for 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine is CC(N)CN1CCS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
The InChIKey is RWORKQSELHYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-8(13)7-14-5-6-17(15,16)10-4-2-3-9(12)11(10)14/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine?
1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine has a molecular weight of 258.32 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine is sourced from PubChem (CID 84637041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).