3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride

C16H18ClF2N3O2S — CID 69251390

IUPAC3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl
InChIInChI=1S/C16H17F2N3O2S.ClH/c1-19-9-4-10-20-15-5-2-3-6-16(15)21(24(20,22)23)14-8-7-12(17)11-13(14)18;/h2-3,5-8,11,19H,4,9-10H2,1H3;1H
InChIKeyJZNWJSGNYVCTSO-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.20
Rot. Bonds5

About 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride

3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 69251390) has the molecular formula C16H18ClF2N3O2S and a molecular weight of 389.86 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID69251390
Molecular FormulaC16H18ClF2N3O2S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl
InChIInChI=1S/C16H17F2N3O2S.ClH/c1-19-9-4-10-20-15-5-2-3-6-16(15)21(24(20,22)23)14-8-7-12(17)11-13(14)18;/h2-3,5-8,11,19H,4,9-10H2,1H3;1H
InChIKeyJZNWJSGNYVCTSO-UHFFFAOYSA-N
XLogP3.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride (CID 69251390) is 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is JZNWJSGNYVCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S.ClH/c1-19-9-4-10-20-15-5-2-3-6-16(15)21(24(20,22)23)14-8-7-12(17)11-13(14)18;/h2-3,5-8,11,19H,4,9-10H2,1H3;1H.
What are the key properties of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride?
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 389.86 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 69251390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).