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

C18H20F2N2O2S — CID 25109441

IUPAC3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H20F2N2O2S/c1-21-10-4-5-15-12-13-11-14(19)8-9-17(13)22(25(15,23)24)18-7-3-2-6-16(18)20/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3
InChIKeyCLLQMGVKRYVVFS-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.36
Rot. Bonds5

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

3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25109441) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25109441
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H20F2N2O2S/c1-21-10-4-5-15-12-13-11-14(19)8-9-17(13)22(25(15,23)24)18-7-3-2-6-16(18)20/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3
InChIKeyCLLQMGVKRYVVFS-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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Related Compounds

4-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)aniline
CID 221221
N-{4-[(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)sulfonyl]phenyl}acetamide
CID 2931012
3-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 24822173
3-(2,2-dioxo-1-phenyl-4H-2lambda6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine
CID 25029543
3-[1-(3-fluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029544
3-[1-(4-fluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029788
N-methyl-3-[1-(4-methylphenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]propan-1-amine
CID 25029789
3-[1-(3,4-difluorophenyl)-2,2-dioxo-4H-2lambda6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25029791
2-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylethanamine
CID 25029792
4-[1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 25030029
3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25030033
4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-1,4-dihydro-3H-2,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 25030035

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 25109441) is 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is CLLQMGVKRYVVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-21-10-4-5-15-12-13-11-14(19)8-9-17(13)22(25(15,23)24)18-7-3-2-6-16(18)20/h2-3,6-9,11,15,21H,4-5,10,12H2,1H3.
What are the key properties of 3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[6-fluoro-1-(2-fluorophenyl)-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-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25109441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).