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

C18H21FN2O2S — CID 25109439

IUPAC3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H21FN2O2S/c1-20-12-6-8-15-13-14-7-2-4-10-17(14)21(24(15,22)23)18-11-5-3-9-16(18)19/h2-5,7,9-11,15,20H,6,8,12-13H2,1H3
InChIKeySPHAUOPMTCENAZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.22
Rot. Bonds5

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

3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25109439) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25109439
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H21FN2O2S/c1-20-12-6-8-15-13-14-7-2-4-10-17(14)21(24(15,22)23)18-11-5-3-9-16(18)19/h2-5,7,9-11,15,20H,6,8,12-13H2,1H3
InChIKeySPHAUOPMTCENAZ-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-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 25109439) is 3-[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-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Cc2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is SPHAUOPMTCENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20-12-6-8-15-13-14-7-2-4-10-17(14)21(24(15,22)23)18-11-5-3-9-16(18)19/h2-5,7,9-11,15,20H,6,8,12-13H2,1H3.
What are the key properties of 3-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(2-fluorophenyl)-2,2-dioxo-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-[1-(2-fluorophenyl)-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).