3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine

C18H19F3N2O2S — CID 59761318

IUPAC3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIInChI=1S/C18H19F3N2O2S/c1-22-8-2-3-15-10-12-9-13(19)5-7-17(12)23(26(15,24)25)18-11-14(20)4-6-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3/t15-/m0/s1
InChIKeyOLQSXCRNFCZGQD-HNNXBMFYSA-N
MW384.42 g/mol
LogP3.50
Rot. Bonds5

About 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine

3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 59761318) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID59761318
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCC[C@H]1Cc2cc(F)ccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIInChI=1S/C18H19F3N2O2S/c1-22-8-2-3-15-10-12-9-13(19)5-7-17(12)23(26(15,24)25)18-11-14(20)4-6-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3/t15-/m0/s1
InChIKeyOLQSXCRNFCZGQD-HNNXBMFYSA-N
XLogP3.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.50
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-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 59761318) is 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCC[C@H]1Cc2cc(F)ccc2N(c2cc(F)ccc2F)S1(=O)=O.
What is the InChIKey of 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is OLQSXCRNFCZGQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-22-8-2-3-15-10-12-9-13(19)5-7-17(12)23(26(15,24)25)18-11-14(20)4-6-16(18)21/h4-7,9,11,15,22H,2-3,8,10H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 384.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 59761318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).