3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

C17H19ClF2N2O3S — CID 69259331

IUPAC3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.Cl
InChIInChI=1S/C17H18F2N2O3S.ClH/c1-20-10-4-7-17-24-16-11-12(18)8-9-15(16)21(25(17,22)23)14-6-3-2-5-13(14)19;/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3;1H/t17-;/m0./s1
InChIKeyPSQHQVDFHMAXQC-LMOVPXPDSA-N
MW404.87 g/mol
LogP3.57
Rot. Bonds5

About 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 69259331) has the molecular formula C17H19ClF2N2O3S and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID69259331
Molecular FormulaC17H19ClF2N2O3S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.Cl
InChIInChI=1S/C17H18F2N2O3S.ClH/c1-20-10-4-7-17-24-16-11-12(18)8-9-15(16)21(25(17,22)23)14-6-3-2-5-13(14)19;/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3;1H/t17-;/m0./s1
InChIKeyPSQHQVDFHMAXQC-LMOVPXPDSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 69259331) is 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.Cl.
What is the InChIKey of 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is PSQHQVDFHMAXQC-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H18F2N2O3S.ClH/c1-20-10-4-7-17-24-16-11-12(18)8-9-15(16)21(25(17,22)23)14-6-3-2-5-13(14)19;/h2-3,5-6,8-9,11,17,20H,4,7,10H2,1H3;1H/t17-;/m0./s1.
What are the key properties of 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 404.87 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 69259331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).