3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline

C12H16F2N2O2S2 — CID 107343588

IUPAC3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)S1
InChIInChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)10-4-3-9(13)12(15)11(10)14/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyBXCTYOPUHKZURL-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.06
Rot. Bonds2

About 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline

3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline (PubChem CID 107343588) has the molecular formula C12H16F2N2O2S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline.

Molecular Properties

Compound Name3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
PubChem CID107343588
Molecular FormulaC12H16F2N2O2S2
Molecular Weight322.40 g/mol
Exact Mass322.06
IUPAC Name3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
SMILESCC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)S1
InChIInChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)10-4-3-9(13)12(15)11(10)14/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyBXCTYOPUHKZURL-UHFFFAOYSA-N
XLogP2.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
2,6-difluoro-3-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 107343465
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 107343719
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-2,6-difluoroaniline
CID 107343760
2,6-difluoro-3-(3-methylmorpholin-4-yl)sulfonylaniline
CID 107343186
2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 107343317
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184739
4-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylthiomorpholine
CID 103697971

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline?
The IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline (CID 107343588) is 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline.
What is the SMILES notation for 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline?
The canonical SMILES for 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline is CC1CN(S(=O)(=O)c2ccc(F)c(N)c2F)CC(C)S1.
What is the InChIKey of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline?
The InChIKey is BXCTYOPUHKZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)10-4-3-9(13)12(15)11(10)14/h3-4,7-8H,5-6,15H2,1-2H3.
What are the key properties of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline?
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline has a molecular weight of 322.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline is sourced from PubChem (CID 107343588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).