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

C23H29NO6S — CID 24981138

IUPAC(2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1OC
InChIInChI=1S/C23H29NO6S/c1-16-8-9-21(17(2)14-16)31(26,27)24-12-10-18(11-13-24)23(25)30-15-19-6-5-7-20(28-3)22(19)29-4/h5-9,14,18H,10-13,15H2,1-4H3
InChIKeyLFKHMRYJYJOERW-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.46
Rot. Bonds7

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

(2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24981138) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24981138
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1OC
InChIInChI=1S/C23H29NO6S/c1-16-8-9-21(17(2)14-16)31(26,27)24-12-10-18(11-13-24)23(25)30-15-19-6-5-7-20(28-3)22(19)29-4/h5-9,14,18H,10-13,15H2,1-4H3
InChIKeyLFKHMRYJYJOERW-UHFFFAOYSA-N
XLogP3.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24981138) is (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LFKHMRYJYJOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-16-8-9-21(17(2)14-16)31(26,27)24-12-10-18(11-13-24)23(25)30-15-19-6-5-7-20(28-3)22(19)29-4/h5-9,14,18H,10-13,15H2,1-4H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24981138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).