4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one

C17H19NO6S — CID 90628899

IUPAC4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)cc1
InChIInChI=1S/C17H19NO6S/c1-12-9-15(10-17(19)23-12)24-14-7-8-18(11-14)25(20,21)16-5-3-13(22-2)4-6-16/h3-6,9-10,14H,7-8,11H2,1-2H3
InChIKeyFZGOYQRLSGCEHC-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.80
Rot. Bonds5

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

4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 90628899) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID90628899
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)cc1
InChIInChI=1S/C17H19NO6S/c1-12-9-15(10-17(19)23-12)24-14-7-8-18(11-14)25(20,21)16-5-3-13(22-2)4-6-16/h3-6,9-10,14H,7-8,11H2,1-2H3
InChIKeyFZGOYQRLSGCEHC-UHFFFAOYSA-N
XLogP1.80
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 90628899) is 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one is COc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is FZGOYQRLSGCEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-12-9-15(10-17(19)23-12)24-14-7-8-18(11-14)25(20,21)16-5-3-13(22-2)4-6-16/h3-6,9-10,14H,7-8,11H2,1-2H3.
What are the key properties of 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 365.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).