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

C18H21FN2O2S — CID 25109651

IUPAC3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H21FN2O2S/c1-20-11-5-8-17-13-14-12-15(19)9-10-18(14)21(24(17,22)23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17,20H,5,8,11,13H2,1H3
InChIKeyJVDABEHLVBLHMY-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.22
Rot. Bonds5

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

3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 25109651) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
PubChem CID25109651
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C18H21FN2O2S/c1-20-11-5-8-17-13-14-12-15(19)9-10-18(14)21(24(17,22)23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17,20H,5,8,11,13H2,1H3
InChIKeyJVDABEHLVBLHMY-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.22
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-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine (CID 25109651) is 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine is CNCCCC1Cc2cc(F)ccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is JVDABEHLVBLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20-11-5-8-17-13-14-12-15(19)9-10-18(14)21(24(17,22)23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17,20H,5,8,11,13H2,1H3.
What are the key properties of 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine?
3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 348.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,2-dioxo-1-phenyl-3,4-dihydro-2λ6,1-benzothiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 25109651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).