(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C23H29NO7S — CID 25161638

IUPAC(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1
InChIInChI=1S/C23H29NO7S/c1-4-30-19-8-10-20(11-9-19)32(26,27)24-14-12-17(13-15-24)23(25)31-16-18-6-5-7-21(28-2)22(18)29-3/h5-11,17H,4,12-16H2,1-3H3
InChIKeyJLQHIYMRTKWBGQ-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.25
Rot. Bonds9

About (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25161638) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25161638
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1
InChIInChI=1S/C23H29NO7S/c1-4-30-19-8-10-20(11-9-19)32(26,27)24-14-12-17(13-15-24)23(25)31-16-18-6-5-7-21(28-2)22(18)29-3/h5-11,17H,4,12-16H2,1-3H3
InChIKeyJLQHIYMRTKWBGQ-UHFFFAOYSA-N
XLogP3.25
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 25161638) is (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(OC)c3OC)CC2)cc1.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JLQHIYMRTKWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-4-30-19-8-10-20(11-9-19)32(26,27)24-14-12-17(13-15-24)23(25)31-16-18-6-5-7-21(28-2)22(18)29-3/h5-11,17H,4,12-16H2,1-3H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25161638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).