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

C16H18ClFN2O3S — CID 69271692

IUPAC2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride
SMILESCNCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl
InChIInChI=1S/C16H17FN2O3S.ClH/c1-18-10-9-16-22-15-11-12(17)7-8-14(15)19(23(16,20)21)13-5-3-2-4-6-13;/h2-8,11,16,18H,9-10H2,1H3;1H/t16-;/m0./s1
InChIKeyCCOPSJJIGWSXRT-NTISSMGPSA-N
MW372.85 g/mol
LogP3.04
Rot. Bonds4

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

2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride (PubChem CID 69271692) has the molecular formula C16H18ClFN2O3S and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride
PubChem CID69271692
Molecular FormulaC16H18ClFN2O3S
Molecular Weight372.85 g/mol
Exact Mass372.07
IUPAC Name2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride
SMILESCNCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl
InChIInChI=1S/C16H17FN2O3S.ClH/c1-18-10-9-16-22-15-11-12(17)7-8-14(15)19(23(16,20)21)13-5-3-2-4-6-13;/h2-8,11,16,18H,9-10H2,1H3;1H/t16-;/m0./s1
InChIKeyCCOPSJJIGWSXRT-NTISSMGPSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride (CID 69271692) is 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride is CNCC[C@H]1Oc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.Cl.
What is the InChIKey of 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride?
The InChIKey is CCOPSJJIGWSXRT-NTISSMGPSA-N. The full InChI is InChI=1S/C16H17FN2O3S.ClH/c1-18-10-9-16-22-15-11-12(17)7-8-14(15)19(23(16,20)21)13-5-3-2-4-6-13;/h2-8,11,16,18H,9-10H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride?
2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 69271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).