2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone

C21H24F2N2O4S2 — CID 110829697

IUPAC2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(SC(F)F)cc3)c2)CC(C)O1
InChIInChI=1S/C21H24F2N2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)19-5-3-4-16(10-19)20(26)11-24-17-6-8-18(9-7-17)30-21(22)23/h3-10,14-15,21,24H,11-13H2,1-2H3
InChIKeyZEBGRPIAECJIMS-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.09
Rot. Bonds8

About 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone

2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone (PubChem CID 110829697) has the molecular formula C21H24F2N2O4S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone
PubChem CID110829697
Molecular FormulaC21H24F2N2O4S2
Molecular Weight470.56 g/mol
Exact Mass470.11
IUPAC Name2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(SC(F)F)cc3)c2)CC(C)O1
InChIInChI=1S/C21H24F2N2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)19-5-3-4-16(10-19)20(26)11-24-17-6-8-18(9-7-17)30-21(22)23/h3-10,14-15,21,24H,11-13H2,1-2H3
InChIKeyZEBGRPIAECJIMS-UHFFFAOYSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-phenylethanone
CID 110825143
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829647
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 119607731
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone (CID 110829697) is 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone is CC1CN(S(=O)(=O)c2cccc(C(=O)CNc3ccc(SC(F)F)cc3)c2)CC(C)O1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone?
The InChIKey is ZEBGRPIAECJIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)19-5-3-4-16(10-19)20(26)11-24-17-6-8-18(9-7-17)30-21(22)23/h3-10,14-15,21,24H,11-13H2,1-2H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone?
2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone has a molecular weight of 470.56 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)anilino]-1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).