5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline

C12H17FN2O3S — CID 29276629

IUPAC5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(N)c2)C[C@H](C)O1
InChIInChI=1S/C12H17FN2O3S/c1-8-6-15(7-9(2)18-8)19(16,17)10-3-4-11(13)12(14)5-10/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+
InChIKeyQRWAYOJPUCHPBR-DTORHVGOSA-N
MW288.34 g/mol
LogP1.21
Rot. Bonds2

About 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline (PubChem CID 29276629) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline
PubChem CID29276629
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)c(N)c2)C[C@H](C)O1
InChIInChI=1S/C12H17FN2O3S/c1-8-6-15(7-9(2)18-8)19(16,17)10-3-4-11(13)12(14)5-10/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+
InChIKeyQRWAYOJPUCHPBR-DTORHVGOSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline (CID 29276629) is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline is C[C@@H]1CN(S(=O)(=O)c2ccc(F)c(N)c2)C[C@H](C)O1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline?
The InChIKey is QRWAYOJPUCHPBR-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8-6-15(7-9(2)18-8)19(16,17)10-3-4-11(13)12(14)5-10/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline?
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline has a molecular weight of 288.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-fluoroaniline is sourced from PubChem (CID 29276629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).