(3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

C21H25NO6S — CID 9097064

IUPAC(3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C21H25NO6S/c1-26-19-11-6-16(14-20(19)27-2)15-28-21(23)17-7-9-18(10-8-17)29(24,25)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyUAJMPQFBVDRAAG-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.24
Rot. Bonds7

About (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate

(3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 9097064) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID9097064
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C21H25NO6S/c1-26-19-11-6-16(14-20(19)27-2)15-28-21(23)17-7-9-18(10-8-17)29(24,25)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3
InChIKeyUAJMPQFBVDRAAG-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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate (CID 9097064) is (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is COc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UAJMPQFBVDRAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-19-11-6-16(14-20(19)27-2)15-28-21(23)17-7-9-18(10-8-17)29(24,25)22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate?
(3,4-dimethoxyphenyl)methyl 4-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 (3,4-dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9097064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).