4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one

C22H20FNO5S — CID 99877957

IUPAC4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(O[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)C2)cc(=O)o1
InChIInChI=1S/C22H20FNO5S/c1-15-12-20(13-22(25)28-15)29-19-10-11-24(14-19)30(26,27)21-8-4-17(5-9-21)16-2-6-18(23)7-3-16/h2-9,12-13,19H,10-11,14H2,1H3/t19-/m1/s1
InChIKeyINBBVKNXLKIYLB-LJQANCHMSA-N
MW429.47 g/mol
LogP3.60
Rot. Bonds5

About 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one

4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 99877957) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID99877957
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(O[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)C2)cc(=O)o1
InChIInChI=1S/C22H20FNO5S/c1-15-12-20(13-22(25)28-15)29-19-10-11-24(14-19)30(26,27)21-8-4-17(5-9-21)16-2-6-18(23)7-3-16/h2-9,12-13,19H,10-11,14H2,1H3/t19-/m1/s1
InChIKeyINBBVKNXLKIYLB-LJQANCHMSA-N
XLogP3.60
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155790
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155758
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629231

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 99877957) is 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(O[C@@H]2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)C2)cc(=O)o1.
What is the InChIKey of 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is INBBVKNXLKIYLB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-15-12-20(13-22(25)28-15)29-19-10-11-24(14-19)30(26,27)21-8-4-17(5-9-21)16-2-6-18(23)7-3-16/h2-9,12-13,19H,10-11,14H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 429.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 99877957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).