(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol

C17H22N2O4S — CID 69259884

IUPAC(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)CC1Oc2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C17H22N2O4S/c1-18-12-14(20)11-17-23-16-10-6-5-9-15(16)19(24(17,21)22)13-7-3-2-4-8-13/h2-10,14,17-18,20-22H,11-12H2,1H3/t14-,17?/m0/s1
InChIKeyUPBHUMAWCCHAKA-MBIQTGHCSA-N
MW350.44 g/mol
LogP3.18
Rot. Bonds5

About (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol

(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol (PubChem CID 69259884) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol
PubChem CID69259884
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)CC1Oc2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C17H22N2O4S/c1-18-12-14(20)11-17-23-16-10-6-5-9-15(16)19(24(17,21)22)13-7-3-2-4-8-13/h2-10,14,17-18,20-22H,11-12H2,1H3/t14-,17?/m0/s1
InChIKeyUPBHUMAWCCHAKA-MBIQTGHCSA-N
XLogP3.18
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol (CID 69259884) is (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol is CNC[C@@H](O)CC1Oc2ccccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol?
The InChIKey is UPBHUMAWCCHAKA-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18-12-14(20)11-17-23-16-10-6-5-9-15(16)19(24(17,21)22)13-7-3-2-4-8-13/h2-10,14,17-18,20-22H,11-12H2,1H3/t14-,17?/m0/s1.
What are the key properties of (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol?
(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol has a molecular weight of 350.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 69259884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).