2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline

C13H18F2N2O3S — CID 107343465

IUPAC2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)(C)O1
InChIInChI=1S/C13H18F2N2O3S/c1-8-6-17(7-13(2,3)20-8)21(18,19)10-5-4-9(14)12(16)11(10)15/h4-5,8H,6-7,16H2,1-3H3
InChIKeyPKVJUVOPICKNBS-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.74
Rot. Bonds2

About 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline

2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline (PubChem CID 107343465) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
PubChem CID107343465
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)(C)O1
InChIInChI=1S/C13H18F2N2O3S/c1-8-6-17(7-13(2,3)20-8)21(18,19)10-5-4-9(14)12(16)11(10)15/h4-5,8H,6-7,16H2,1-3H3
InChIKeyPKVJUVOPICKNBS-UHFFFAOYSA-N
XLogP1.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.74
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 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline?
The IUPAC name of 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline (CID 107343465) is 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)(C)O1.
What is the InChIKey of 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline?
The InChIKey is PKVJUVOPICKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-8-6-17(7-13(2,3)20-8)21(18,19)10-5-4-9(14)12(16)11(10)15/h4-5,8H,6-7,16H2,1-3H3.
What are the key properties of 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline?
2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline has a molecular weight of 320.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 107343465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).