N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

C24H28N2O3S — CID 69270144

IUPACN-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCN(CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O)Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-25(19-20-11-4-2-5-12-20)18-10-17-24-29-23-16-9-8-15-22(23)26(30(24,27)28)21-13-6-3-7-14-21/h2-9,11-16,24,27-28H,10,17-19H2,1H3
InChIKeyNRSWUIXEDXXTPO-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.12
Rot. Bonds7

About N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine

N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 69270144) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
PubChem CID69270144
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
SMILESCN(CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O)Cc1ccccc1
InChIInChI=1S/C24H28N2O3S/c1-25(19-20-11-4-2-5-12-20)18-10-17-24-29-23-16-9-8-15-22(23)26(30(24,27)28)21-13-6-3-7-14-21/h2-9,11-16,24,27-28H,10,17-19H2,1H3
InChIKeyNRSWUIXEDXXTPO-UHFFFAOYSA-N
XLogP6.12
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine (CID 69270144) is N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is CN(CCCC1Oc2ccccc2N(c2ccccc2)S1(O)O)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is NRSWUIXEDXXTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-25(19-20-11-4-2-5-12-20)18-10-17-24-29-23-16-9-8-15-22(23)26(30(24,27)28)21-13-6-3-7-14-21/h2-9,11-16,24,27-28H,10,17-19H2,1H3.
What are the key properties of N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine?
N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 424.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 69270144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).