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

C18H26ClN3O2S — CID 68583718

IUPAC3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2;/h3-4,6-11,19,22-23H,5,12-14H2,1-2H3;1H
InChIKeyLEOCUXPMJADQEO-UHFFFAOYSA-N
MW383.95 g/mol
LogP4.56
Rot. Bonds5

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

3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 68583718) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID68583718
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2;/h3-4,6-11,19,22-23H,5,12-14H2,1-2H3;1H
InChIKeyLEOCUXPMJADQEO-UHFFFAOYSA-N
XLogP4.56
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 54.56
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

4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140
4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
CID 68582714
4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68581728
3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
CID 68894600
3-[2,2-dihydroxy-1-(4-methylphenyl)-2λ4,4,1-benzodithiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 87757307
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113
N-methyl-3-[6-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]propan-1-amine
CID 84815843
3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
CID 68584013
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-2λ6,4,1-benzodithiazin-3-yl]propan-1-amine
CID 25109328
N-methyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-amine
CID 63778931
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 68583718) is 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCN1Cc2ccccc2N(c2ccc(C)cc2)S1(O)O.Cl.
What is the InChIKey of 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is LEOCUXPMJADQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.ClH/c1-15-8-10-17(11-9-15)21-18-7-4-3-6-16(18)14-20(24(21,22)23)13-5-12-19-2;/h3-4,6-11,19,22-23H,5,12-14H2,1-2H3;1H.
What are the key properties of 3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?
3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 383.95 g/mol, XLogP of 4.56, 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)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 68583718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).