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

C21H24FNO6S — CID 25162104

IUPAC(2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H24FNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3
InChIKeyHIFBKICUMYRJPL-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.99
Rot. Bonds7

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

(2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 25162104) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID25162104
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name(2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H24FNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3
InChIKeyHIFBKICUMYRJPL-UHFFFAOYSA-N
XLogP2.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
(4-Methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8407897
(2,3-Dimethoxyphenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 24979413
(2,3-Dimethoxyphenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24980312
(2,3-Dimethoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24982352
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(3,4-dimethoxy-phenyl)-propyl ester
CID 44281082
(2,3-Dimethoxyphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16283698
2-(3-Methylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24366019
1-(2,4-Dimethylphenyl)sulfonylisonipecotic acid o-veratryl ester
CID 24981138
(2,3-Dimethoxyphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24982625
(2,3-Dimethoxyphenyl)methyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 25161638
(4-Methoxyphenyl)methyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 25162076

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 25162104) is (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HIFBKICUMYRJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-27-19-5-3-4-16(20(19)28-2)14-29-21(24)15-10-12-23(13-11-15)30(25,26)18-8-6-17(22)7-9-18/h3-9,15H,10-14H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(2,3-dimethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.99, 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-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 25162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).