6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one

C26H37NO5S — CID 121155791

IUPAC6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc(=O)o1
InChIInChI=1S/C26H37NO5S/c1-16(2)20-13-23(17(3)4)26(24(14-20)18(5)6)33(29,30)27-10-8-21(9-11-27)32-22-12-19(7)31-25(28)15-22/h12-18,21H,8-11H2,1-7H3
InChIKeyWZVLUTUXRRDYGM-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.55
Rot. Bonds7

About 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one

6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one (PubChem CID 121155791) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
PubChem CID121155791
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc(=O)o1
InChIInChI=1S/C26H37NO5S/c1-16(2)20-13-23(17(3)4)26(24(14-20)18(5)6)33(29,30)27-10-8-21(9-11-27)32-22-12-19(7)31-25(28)15-22/h12-18,21H,8-11H2,1-7H3
InChIKeyWZVLUTUXRRDYGM-UHFFFAOYSA-N
XLogP5.55
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877
6-methyl-4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypyran-2-one
CID 90629222
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-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
CID 90586582
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155790
N-[3-methyl-4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]sulfonylphenyl]propanamide
CID 90629296
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629231
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one (CID 121155791) is 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one is Cc1cc(OC2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The InChIKey is WZVLUTUXRRDYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-16(2)20-13-23(17(3)4)26(24(14-20)18(5)6)33(29,30)27-10-8-21(9-11-27)32-22-12-19(7)31-25(28)15-22/h12-18,21H,8-11H2,1-7H3.
What are the key properties of 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one has a molecular weight of 475.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one is sourced from PubChem (CID 121155791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).