(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone

C22H24F3NO6S2 — CID 59447218

IUPAC(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1S(C)(=O)=O
InChIInChI=1S/C22H24F3NO6S2/c1-21(2,34(30,31)17-7-5-6-15(11-17)22(23,24)25)16-12-26(13-16)20(27)14-8-9-18(32-3)19(10-14)33(4,28)29/h5-11,16H,12-13H2,1-4H3
InChIKeyQQIUTSMQXZMUBQ-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.44
Rot. Bonds6

About (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone

(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone (PubChem CID 59447218) has the molecular formula C22H24F3NO6S2 and a molecular weight of 519.56 g/mol. Its IUPAC name is (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
PubChem CID59447218
Molecular FormulaC22H24F3NO6S2
Molecular Weight519.56 g/mol
Exact Mass519.10
IUPAC Name(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1S(C)(=O)=O
InChIInChI=1S/C22H24F3NO6S2/c1-21(2,34(30,31)17-7-5-6-15(11-17)22(23,24)25)16-12-26(13-16)20(27)14-8-9-18(32-3)19(10-14)33(4,28)29/h5-11,16H,12-13H2,1-4H3
InChIKeyQQIUTSMQXZMUBQ-UHFFFAOYSA-N
XLogP3.44
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(difluoromethoxy)phenyl]-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447377
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787
(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 68524525
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
(4-methoxy-3-methylsulfonylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 110631332
1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
2-methoxy-N,N-dimethyl-5-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55587046
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 67134141
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 143785669

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The IUPAC name of (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone (CID 59447218) is (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone is COc1ccc(C(=O)N2CC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)cc1S(C)(=O)=O.
What is the InChIKey of (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The InChIKey is QQIUTSMQXZMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO6S2/c1-21(2,34(30,31)17-7-5-6-15(11-17)22(23,24)25)16-12-26(13-16)20(27)14-8-9-18(32-3)19(10-14)33(4,28)29/h5-11,16H,12-13H2,1-4H3.
What are the key properties of (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone has a molecular weight of 519.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 59447218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).