(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate

C21H25NO6S — CID 8857900

IUPAC(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC)c(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H25NO6S/c1-26-18-9-10-20(27-2)17(13-18)15-28-21(23)16-7-6-8-19(14-16)29(24,25)22-11-4-3-5-12-22/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeyVMNPCZFHOVWOOL-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.24
Rot. Bonds7

About (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate

(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 8857900) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID8857900
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC)c(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C21H25NO6S/c1-26-18-9-10-20(27-2)17(13-18)15-28-21(23)16-7-6-8-19(14-16)29(24,25)22-11-4-3-5-12-22/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeyVMNPCZFHOVWOOL-UHFFFAOYSA-N
XLogP3.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-oxo-2H-chromen-6-yl 3-(4-morpholinylsulfonyl)benzoate
CID 1242715
2-(4-Methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2640648
2-Phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2640663
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
2-(2,6-Dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 4796417
(2-Methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9106949
2-(4-Methylphenoxy)ethyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16229063
1-(4-{[4-(4-Methoxyphenoxy)piperidin-1-yl]sulfonyl}phenyl)ethanone
CID 23607733
(2,5-Dimethylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24818025
[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-(4-Methoxyphenyl)acetic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester
CID 25163176

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate (CID 8857900) is (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate is COc1ccc(OC)c(COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VMNPCZFHOVWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-18-9-10-20(27-2)17(13-18)15-28-21(23)16-7-6-8-19(14-16)29(24,25)22-11-4-3-5-12-22/h6-10,13-14H,3-5,11-12,15H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate?
(2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8857900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).