3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine

C17H21FN2O3S — CID 69260040

IUPAC3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H21FN2O3S/c1-19-12-6-11-17-23-16-10-5-4-9-15(16)20(24(17,21)22)14-8-3-2-7-13(14)18/h2-5,7-10,17,19,21-22H,6,11-12H2,1H3
InChIKeyJPBMFAPJAPOZPO-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.35
Rot. Bonds5

About 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine

3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69260040) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
PubChem CID69260040
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H21FN2O3S/c1-19-12-6-11-17-23-16-10-5-4-9-15(16)20(24(17,21)22)14-8-3-2-7-13(14)18/h2-5,7-10,17,19,21-22H,6,11-12H2,1H3
InChIKeyJPBMFAPJAPOZPO-UHFFFAOYSA-N
XLogP4.35
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69271410
3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
CID 69273130
3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69259331
3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 69261288
3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 24822175
N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride
CID 69260301
N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 69272993
2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine
CID 59761313
N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 69270144
2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol
CID 69259319
(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol
CID 69259884
3-[1-(2-fluorophenyl)-3,4-dihydro-2,1-benzoxazin-3-yl]-N-methylpropan-1-amine
CID 143696271

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine (CID 69260040) is 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Oc2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is JPBMFAPJAPOZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-19-12-6-11-17-23-16-10-5-4-9-15(16)20(24(17,21)22)14-8-3-2-7-13(14)18/h2-5,7-10,17,19,21-22H,6,11-12H2,1H3.
What are the key properties of 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 352.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69260040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).