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

C18H24N2O4S — CID 69273130

IUPAC3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccc(OC)cc2)S1(O)O
InChIInChI=1S/C18H24N2O4S/c1-19-13-5-8-18-24-17-7-4-3-6-16(17)20(25(18,21)22)14-9-11-15(23-2)12-10-14/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3
InChIKeyKGDBTFXGESEMDP-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.22
Rot. Bonds6

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

3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69273130) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
PubChem CID69273130
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccc(OC)cc2)S1(O)O
InChIInChI=1S/C18H24N2O4S/c1-19-13-5-8-18-24-17-7-4-3-6-16(17)20(25(18,21)22)14-9-11-15(23-2)12-10-14/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3
InChIKeyKGDBTFXGESEMDP-UHFFFAOYSA-N
XLogP4.22
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine (CID 69273130) is 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Oc2ccccc2N(c2ccc(OC)cc2)S1(O)O.
What is the InChIKey of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is KGDBTFXGESEMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-19-13-5-8-18-24-17-7-4-3-6-16(17)20(25(18,21)22)14-9-11-15(23-2)12-10-14/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3.
What are the key properties of 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine?
3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 364.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69273130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).