3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride

C19H25ClN2O3S — CID 69260811

IUPAC3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)NCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-15(2)20-14-8-13-19-24-18-12-7-6-11-17(18)21(25(19,22)23)16-9-4-3-5-10-16;/h3-7,9-12,15,19-20H,8,13-14H2,1-2H3;1H
InChIKeyWZLYQDSSGALOQZ-UHFFFAOYSA-N
MW396.94 g/mol
LogP4.07
Rot. Bonds6

About 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride

3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride (PubChem CID 69260811) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride
PubChem CID69260811
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)NCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-15(2)20-14-8-13-19-24-18-12-7-6-11-17(18)21(25(19,22)23)16-9-4-3-5-10-16;/h3-7,9-12,15,19-20H,8,13-14H2,1-2H3;1H
InChIKeyWZLYQDSSGALOQZ-UHFFFAOYSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride (CID 69260811) is 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride is CC(C)NCCCC1Oc2ccccc2N(c2ccccc2)S1(=O)=O.Cl.
What is the InChIKey of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride?
The InChIKey is WZLYQDSSGALOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c1-15(2)20-14-8-13-19-24-18-12-7-6-11-17(18)21(25(19,22)23)16-9-4-3-5-10-16;/h3-7,9-12,15,19-20H,8,13-14H2,1-2H3;1H.
What are the key properties of 3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride?
3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-propan-2-ylpropan-1-amine;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 4.07, 6 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-propan-2-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 69260811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).