N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride

C18H26ClN3O3S — CID 69272993

IUPACN'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)CC1Oc2ccccc2N(c2ccccc2)S1(O)O.Cl
InChIInChI=1S/C18H25N3O3S.ClH/c1-19-12-13-20(2)14-18-24-17-11-7-6-10-16(17)21(25(18,22)23)15-8-4-3-5-9-15;/h3-11,18-19,22-23H,12-14H2,1-2H3;1H
InChIKeyQVRZPRYYYVCPAU-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.78
Rot. Bonds6

About N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride

N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 69272993) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
PubChem CID69272993
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC NameN'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCNCCN(C)CC1Oc2ccccc2N(c2ccccc2)S1(O)O.Cl
InChIInChI=1S/C18H25N3O3S.ClH/c1-19-12-13-20(2)14-18-24-17-11-7-6-10-16(17)21(25(18,22)23)15-8-4-3-5-9-15;/h3-11,18-19,22-23H,12-14H2,1-2H3;1H
InChIKeyQVRZPRYYYVCPAU-UHFFFAOYSA-N
XLogP3.78
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride (CID 69272993) is N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is CNCCN(C)CC1Oc2ccccc2N(c2ccccc2)S1(O)O.Cl.
What is the InChIKey of N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is QVRZPRYYYVCPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.ClH/c1-19-12-13-20(2)14-18-24-17-11-7-6-10-16(17)21(25(18,22)23)15-8-4-3-5-9-15;/h3-11,18-19,22-23H,12-14H2,1-2H3;1H.
What are the key properties of N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride?
N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 399.94 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 69272993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).