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

C18H20F2N2O2S — CID 25109445

IUPAC3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C18H20F2N2O2S/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3
InChIKeyKINFMOXIYLIVMO-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.36
Rot. Bonds5

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

3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25109445) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25109445
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C18H20F2N2O2S/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3
InChIKeyKINFMOXIYLIVMO-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.36
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-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 25109445) is 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Cc2ccccc2N(c2c(F)cccc2F)S1(=O)=O.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is KINFMOXIYLIVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-21-11-5-7-14-12-13-6-2-3-10-17(13)22(25(14,23)24)18-15(19)8-4-9-16(18)20/h2-4,6,8-10,14,21H,5,7,11-12H2,1H3.
What are the key properties of 3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(2,6-difluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 366.43 g/mol, XLogP of 3.36, 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)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25109445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).