4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one

C28H31NO7S — CID 11027773

IUPAC4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CC(c3ccc(OC)c(OC)c3)C(S(=O)(=O)c3ccc(C)cc3)C2O)cc1
InChIInChI=1S/C28H31NO7S/c1-18-5-12-22(13-6-18)37(32,33)27-23(20-9-14-24(35-3)25(15-20)36-4)16-26(30)29(28(27)31)17-19-7-10-21(34-2)11-8-19/h5-15,23,27-28,31H,16-17H2,1-4H3
InChIKeyIFYHZNDLVJYBDF-UHFFFAOYSA-N
MW525.62 g/mol
LogP3.70
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one

4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one (PubChem CID 11027773) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
PubChem CID11027773
Molecular FormulaC28H31NO7S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Name4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
SMILESCOc1ccc(CN2C(=O)CC(c3ccc(OC)c(OC)c3)C(S(=O)(=O)c3ccc(C)cc3)C2O)cc1
InChIInChI=1S/C28H31NO7S/c1-18-5-12-22(13-6-18)37(32,33)27-23(20-9-14-24(35-3)25(15-20)36-4)16-26(30)29(28(27)31)17-19-7-10-21(34-2)11-8-19/h5-15,23,27-28,31H,16-17H2,1-4H3
InChIKeyIFYHZNDLVJYBDF-UHFFFAOYSA-N
XLogP3.70
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 10367865
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701327
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701262
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052584
4-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylpiperidine-2,6-dione
CID 11827282
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774092
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701297
2-[4-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]phenoxy]ethyl methanesulfonate
CID 167288823
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 161076762
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720729

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one (CID 11027773) is 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one is COc1ccc(CN2C(=O)CC(c3ccc(OC)c(OC)c3)C(S(=O)(=O)c3ccc(C)cc3)C2O)cc1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one?
The InChIKey is IFYHZNDLVJYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-18-5-12-22(13-6-18)37(32,33)27-23(20-9-14-24(35-3)25(15-20)36-4)16-26(30)29(28(27)31)17-19-7-10-21(34-2)11-8-19/h5-15,23,27-28,31H,16-17H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one?
4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one has a molecular weight of 525.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one is sourced from PubChem (CID 11027773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).