(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate

C22H27NO7S — CID 25162076

IUPAC(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C22H27NO7S/c1-27-18-6-4-16(5-7-18)15-30-22(24)17-10-12-23(13-11-17)31(25,26)19-8-9-20(28-2)21(14-19)29-3/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyAFCHLPSQENTEIA-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.86
Rot. Bonds8

About (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate

(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25162076) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25162076
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C22H27NO7S/c1-27-18-6-4-16(5-7-18)15-30-22(24)17-10-12-23(13-11-17)31(25,26)19-8-9-20(28-2)21(14-19)29-3/h4-9,14,17H,10-13,15H2,1-3H3
InChIKeyAFCHLPSQENTEIA-UHFFFAOYSA-N
XLogP2.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 25162076) is (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is AFCHLPSQENTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-27-18-6-4-16(5-7-18)15-30-22(24)17-10-12-23(13-11-17)31(25,26)19-8-9-20(28-2)21(14-19)29-3/h4-9,14,17H,10-13,15H2,1-3H3.
What are the key properties of (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
(4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25162076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).