3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

C18H20ClF3N2O2S — CID 52945369

About 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride

3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 52945369) has the molecular formula C18H20ClF3N2O2S and a molecular weight of 420.88 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
• PubChem CID: 52945369
• Molecular Formula: C18H20ClF3N2O2S
• Molecular Weight: 420.88 g/mol
• Exact Mass: 420.09
• IUPAC Name: 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
• SMILES: CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O.Cl
• InChI: InChI=1S/C18H19F3N2O2S.ClH/c1-22-9-3-4-14-11-12-10-13(19)7-8-17(12)23(26(14,24)25)18-15(20)5-2-6-16(18)21;/h2,5-8,10,14,22H,3-4,9,11H2,1H3;1H
• InChIKey: UCFNHHVPDLJJEJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.88
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?

The IUPAC name of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 52945369) is 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride.

What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?

The canonical SMILES for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O.Cl.

What is the InChIKey of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?

The InChIKey is UCFNHHVPDLJJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S.ClH/c1-22-9-3-4-14-11-12-10-13(19)7-8-17(12)23(26(14,24)25)18-15(20)5-2-6-16(18)21;/h2,5-8,10,14,22H,3-4,9,11H2,1H3;1H.

What are the key properties of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride?

3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 420.88 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 52945369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).