6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one

C20H25NO5S — CID 90628877

IUPAC6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2)cc(=O)o1
InChIInChI=1S/C20H25NO5S/c1-12-8-13(2)16(5)20(15(12)4)27(23,24)21-7-6-17(11-21)26-18-9-14(3)25-19(22)10-18/h8-10,17H,6-7,11H2,1-5H3
InChIKeyUTRAJXBMUNQQNZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.02
Rot. Bonds4

About 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one

6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one (PubChem CID 90628877) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
PubChem CID90628877
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2)cc(=O)o1
InChIInChI=1S/C20H25NO5S/c1-12-8-13(2)16(5)20(15(12)4)27(23,24)21-7-6-17(11-21)26-18-9-14(3)25-19(22)10-18/h8-10,17H,6-7,11H2,1-5H3
InChIKeyUTRAJXBMUNQQNZ-UHFFFAOYSA-N
XLogP3.02
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.02
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
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
6-methyl-4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypyran-2-one
CID 90629222
4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155731
4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
1-cyclopropyl-6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]oxypyridin-2-one
CID 121156144
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one (CID 90628877) is 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one is Cc1cc(OC2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)C2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one?
The InChIKey is UTRAJXBMUNQQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-12-8-13(2)16(5)20(15(12)4)27(23,24)21-7-6-17(11-21)26-18-9-14(3)25-19(22)10-18/h8-10,17H,6-7,11H2,1-5H3.
What are the key properties of 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one?
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one has a molecular weight of 391.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 90628877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).