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

C12H16F2N2O3S — CID 29052146

IUPAC5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(N)c(F)cc2F)C[C@H](C)O1
InChIInChI=1S/C12H16F2N2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+
InChIKeyKLHBARKPCVTCDK-OCAPTIKFSA-N
MW306.33 g/mol
LogP1.34
Rot. Bonds2

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

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline (PubChem CID 29052146) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline
PubChem CID29052146
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(N)c(F)cc2F)C[C@H](C)O1
InChIInChI=1S/C12H16F2N2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+
InChIKeyKLHBARKPCVTCDK-OCAPTIKFSA-N
XLogP1.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.34
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-2,4-difluoroaniline?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline (CID 29052146) is 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline is C[C@@H]1CN(S(=O)(=O)c2cc(N)c(F)cc2F)C[C@H](C)O1.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline?
The InChIKey is KLHBARKPCVTCDK-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-7-5-16(6-8(2)19-7)20(17,18)12-4-11(15)9(13)3-10(12)14/h3-4,7-8H,5-6,15H2,1-2H3/t7-,8+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline?
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2,4-difluoroaniline has a molecular weight of 306.33 g/mol, XLogP of 1.34, 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-2,4-difluoroaniline is sourced from PubChem (CID 29052146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).