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

C23H27NO8S — CID 24982625

IUPAC(2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1
InChIInChI=1S/C23H27NO8S/c1-29-19-9-6-7-17(21(19)30-2)15-32-22(25)16-11-13-24(14-12-16)33(27,28)20-10-5-4-8-18(20)23(26)31-3/h4-10,16H,11-15H2,1-3H3
InChIKeyCIUGMPGTINKTIQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.63
Rot. Bonds8

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

(2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24982625) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24982625
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1
InChIInChI=1S/C23H27NO8S/c1-29-19-9-6-7-17(21(19)30-2)15-32-22(25)16-11-13-24(14-12-16)33(27,28)20-10-5-4-8-18(20)23(26)31-3/h4-10,16H,11-15H2,1-3H3
InChIKeyCIUGMPGTINKTIQ-UHFFFAOYSA-N
XLogP2.63
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 24982625) is (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is CIUGMPGTINKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-29-19-9-6-7-17(21(19)30-2)15-32-22(25)16-11-13-24(14-12-16)33(27,28)20-10-5-4-8-18(20)23(26)31-3/h4-10,16H,11-15H2,1-3H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).