3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline

C12H16F2N2O2S2 — CID 65022076

IUPAC3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(N)cc(F)c2F)CC(C)S1
InChIInChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)11-4-9(15)3-10(13)12(11)14/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyGIKBBQPIZGPAES-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.06
Rot. Bonds2

About 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline

3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline (PubChem CID 65022076) 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-4,5-difluoroaniline.

Molecular Properties

Compound Name3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
PubChem CID65022076
Molecular FormulaC12H16F2N2O2S2
Molecular Weight322.40 g/mol
Exact Mass322.06
IUPAC Name3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(N)cc(F)c2F)CC(C)S1
InChIInChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)11-4-9(15)3-10(13)12(11)14/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyGIKBBQPIZGPAES-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

4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542789
(3R,4S)-1-(5-amino-3-bromo-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213202
3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylaniline
CID 65022667
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-4,5-difluoroaniline
CID 65023455
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796776
4-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylthiomorpholine
CID 103697971
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline?
The IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline (CID 65022076) is 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline.
What is the SMILES notation for 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline?
The canonical SMILES for 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline is CC1CN(S(=O)(=O)c2cc(N)cc(F)c2F)CC(C)S1.
What is the InChIKey of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline?
The InChIKey is GIKBBQPIZGPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S2/c1-7-5-16(6-8(2)19-7)20(17,18)11-4-9(15)3-10(13)12(11)14/h3-4,7-8H,5-6,15H2,1-2H3.
What are the key properties of 3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline?
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-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-4,5-difluoroaniline is sourced from PubChem (CID 65022076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).