2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol

C20H28N2O4S — CID 69259319

IUPAC2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol
SMILESCCN(CCO)CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C20H28N2O4S/c1-2-21(15-16-23)14-8-13-20-26-19-12-7-6-11-18(19)22(27(20,24)25)17-9-4-3-5-10-17/h3-7,9-12,20,23-25H,2,8,13-16H2,1H3
InChIKeyRVWFPEFQWDDMDL-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.30
Rot. Bonds8

About 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol

2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol (PubChem CID 69259319) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol
PubChem CID69259319
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol
SMILESCCN(CCO)CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C20H28N2O4S/c1-2-21(15-16-23)14-8-13-20-26-19-12-7-6-11-18(19)22(27(20,24)25)17-9-4-3-5-10-17/h3-7,9-12,20,23-25H,2,8,13-16H2,1H3
InChIKeyRVWFPEFQWDDMDL-UHFFFAOYSA-N
XLogP4.30
TPSA76.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol?
The IUPAC name of 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol (CID 69259319) is 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol.
What is the SMILES notation for 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol?
The canonical SMILES for 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol is CCN(CCO)CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol?
The InChIKey is RVWFPEFQWDDMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-21(15-16-23)14-8-13-20-26-19-12-7-6-11-18(19)22(27(20,24)25)17-9-4-3-5-10-17/h3-7,9-12,20,23-25H,2,8,13-16H2,1H3.
What are the key properties of 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol?
2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol has a molecular weight of 392.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)propyl-ethylamino]ethanol is sourced from PubChem (CID 69259319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).