3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride

C17H19ClF3N3O3S — CID 69248586

IUPAC3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O.Cl
InChIInChI=1S/C17H18F3N3O3S.ClH/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20;/h2-4,6-9,12,21H,5,10-11H2,1H3;1H
InChIKeyLXQMWWNXAZHIKH-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.82
Rot. Bonds6

About 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride

3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 69248586) has the molecular formula C17H19ClF3N3O3S and a molecular weight of 437.87 g/mol. Its IUPAC name is 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID69248586
Molecular FormulaC17H19ClF3N3O3S
Molecular Weight437.87 g/mol
Exact Mass437.08
IUPAC Name3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O.Cl
InChIInChI=1S/C17H18F3N3O3S.ClH/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20;/h2-4,6-9,12,21H,5,10-11H2,1H3;1H
InChIKeyLXQMWWNXAZHIKH-UHFFFAOYSA-N
XLogP3.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.82
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-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride (CID 69248586) is 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O.Cl.
What is the InChIKey of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is LXQMWWNXAZHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S.ClH/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20;/h2-4,6-9,12,21H,5,10-11H2,1H3;1H.
What are the key properties of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 437.87 g/mol, XLogP of 3.82, 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-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 69248586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).