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

C22H27NO6S — CID 24979413

IUPAC(2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C22H27NO6S/c1-16-7-9-19(10-8-16)30(25,26)23-13-11-17(12-14-23)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,17H,11-15H2,1-3H3
InChIKeyIITNFVYTKCPEIV-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.16
Rot. Bonds7

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

(2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24979413) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24979413
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIInChI=1S/C22H27NO6S/c1-16-7-9-19(10-8-16)30(25,26)23-13-11-17(12-14-23)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,17H,11-15H2,1-3H3
InChIKeyIITNFVYTKCPEIV-UHFFFAOYSA-N
XLogP3.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 2454780
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
2-Phenoxyethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 18208081
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 24978776
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
(2,3-Dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24982352
(2,3-Dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 25162104
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(3,4-dimethoxy-phenyl)-propyl ester
CID 44281082
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
(2,3-Dimethoxyphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16283698
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2645646
2-(4-Methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 18289822

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 24979413) is (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IITNFVYTKCPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-16-7-9-19(10-8-16)30(25,26)23-13-11-17(12-14-23)22(24)29-15-18-5-4-6-20(27-2)21(18)28-3/h4-10,17H,11-15H2,1-3H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.16, 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-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).