3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

C17H20N2O3S — CID 24822175

IUPAC3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-18-13-7-12-17-22-16-11-6-5-10-15(16)19(23(17,20)21)14-8-3-2-4-9-14/h2-6,8-11,17-18H,7,12-13H2,1H3
InChIKeyVKDSMRITIJOUPI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.87
Rot. Bonds5

About 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 24822175) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
PubChem CID24822175
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-18-13-7-12-17-22-16-11-6-5-10-15(16)19(23(17,20)21)14-8-3-2-4-9-14/h2-6,8-11,17-18H,7,12-13H2,1H3
InChIKeyVKDSMRITIJOUPI-UHFFFAOYSA-N
XLogP2.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.87
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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Related Compounds

2-[(3S)-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine
CID 59761313
N-methyl-3-(1-naphthalen-2-yl-2,2-dioxo-4,2λ6,1-benzoxathiazin-3-yl)propan-1-amine;hydrochloride
CID 69260301
3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride
CID 69260811
2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride
CID 69271692
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-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
CID 69273130
3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
CID 69260040
3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 69261288
N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 69272993
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
CID 25109328
N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 69270144
3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69271410

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (CID 24822175) is 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is CNCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is VKDSMRITIJOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-18-13-7-12-17-22-16-11-6-5-10-15(16)19(23(17,20)21)14-8-3-2-4-9-14/h2-6,8-11,17-18H,7,12-13H2,1H3.
What are the key properties of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 332.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 24822175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).