[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate

C28H30N2O6S — CID 145113059

IUPAC[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O6S/c1-19-4-11-25(12-5-19)37(32,33)36-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(34-2)27(14-20)35-3/h4-14,22-23H,15-18H2,1-3H3/t22-,23-/m0/s1
InChIKeyJELLDRFVUAXFEW-GOTSBHOMSA-N
MW522.62 g/mol
LogP3.81
Rot. Bonds8

About [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 145113059) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID145113059
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C28H30N2O6S/c1-19-4-11-25(12-5-19)37(32,33)36-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(34-2)27(14-20)35-3/h4-14,22-23H,15-18H2,1-3H3/t22-,23-/m0/s1
InChIKeyJELLDRFVUAXFEW-GOTSBHOMSA-N
XLogP3.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 145113067
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 11353532
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
CID 145112938
2-(3,4-dimethoxyphenyl)-1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 91769689
2-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 34235023
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate (CID 145113059) is [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CC(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JELLDRFVUAXFEW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-19-4-11-25(12-5-19)37(32,33)36-24-9-7-21(8-10-24)29-17-23-16-22(29)18-30(23)28(31)15-20-6-13-26(34-2)27(14-20)35-3/h4-14,22-23H,15-18H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 522.62 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,4S)-5-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 145113059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).