3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

C18H25ClN2O2S2 — CID 87757307

IUPAC3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl
InChIInChI=1S/C18H24N2O2S2.ClH/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2;/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3;1H
InChIKeyBMPRANIKMIGFMM-UHFFFAOYSA-N
MW401.00 g/mol
LogP5.65
Rot. Bonds5

About 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 87757307) has the molecular formula C18H25ClN2O2S2 and a molecular weight of 401.00 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID87757307
Molecular FormulaC18H25ClN2O2S2
Molecular Weight401.00 g/mol
Exact Mass400.10
IUPAC Name3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl
InChIInChI=1S/C18H24N2O2S2.ClH/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2;/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3;1H
InChIKeyBMPRANIKMIGFMM-UHFFFAOYSA-N
XLogP5.65
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.00
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
CID 25109328
3-[2,2-dihydroxy-1-(4-methoxyphenyl)-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
CID 69273130
3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 68583718
3-[1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine
CID 69260040
3-[(3S)-6-fluoro-1-(2-fluorophenyl)-2,2-dihydroxy-4,2λ4,1-benzoxathiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69271410
3-(2,2-dihydroxy-1-quinolin-3-yl-4,2λ4,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 69261288
3-[2,2-dihydroxy-1-(4-methoxyphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
CID 91544553
N'-[(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 69272993
3-(2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl)-N-methylpropan-1-amine
CID 24822175
3-[1-(4-fluorophenyl)-2,2-dihydroxy-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
CID 91230665
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
3-[2,2-dihydroxy-1-(3-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]butan-1-amine
CID 91473338

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 87757307) is 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCC1Sc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl.
What is the InChIKey of 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is BMPRANIKMIGFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2.ClH/c1-14-9-11-15(12-10-14)20-16-6-3-4-7-17(16)23-18(24(20,21)22)8-5-13-19-2;/h3-4,6-7,9-12,18-19,21-22H,5,8,13H2,1-2H3;1H.
What are the key properties of 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 401.00 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 87757307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).