1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol

C10H14N2O4S — CID 117399302

IUPAC1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C10H14N2O4S/c1-11-5-9(13)7-2-3-10-8(4-7)12-17(14,15)6-16-10/h2-4,9,11-13H,5-6H2,1H3
InChIKeyVNBRMNQRACMVLS-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.03
Rot. Bonds3

About 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol

1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol (PubChem CID 117399302) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol
PubChem CID117399302
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C10H14N2O4S/c1-11-5-9(13)7-2-3-10-8(4-7)12-17(14,15)6-16-10/h2-4,9,11-13H,5-6H2,1H3
InChIKeyVNBRMNQRACMVLS-UHFFFAOYSA-N
XLogP0.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
2-(methylamino)-1-(2-methyl-2,3-dihydro-1H-inden-5-yl)ethanol
CID 83832989
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 20613953
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
2-(methylamino)-1-(4-methyl-3-methylsulfonylphenyl)ethanol
CID 117360557
2-(methylamino)-1-(3-methylisoquinolin-7-yl)ethanol
CID 117308336
3-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]-4-methyl-1H-imidazol-2-one
CID 117370641
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol (CID 117399302) is 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol is CNCC(O)c1ccc2c(c1)NS(=O)(=O)CO2.
What is the InChIKey of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol?
The InChIKey is VNBRMNQRACMVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-11-5-9(13)7-2-3-10-8(4-7)12-17(14,15)6-16-10/h2-4,9,11-13H,5-6H2,1H3.
What are the key properties of 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol?
1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol has a molecular weight of 258.30 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117399302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).