1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate

C20H21NO6S — CID 1116390

IUPAC1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21NO6S/c22-20(25-13-15-4-9-18-19(12-15)27-14-26-18)16-5-7-17(8-6-16)28(23,24)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2
InChIKeyDEFUTOXWHBKSOC-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.95
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate

1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 1116390) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID1116390
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21NO6S/c22-20(25-13-15-4-9-18-19(12-15)27-14-26-18)16-5-7-17(8-6-16)28(23,24)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2
InChIKeyDEFUTOXWHBKSOC-UHFFFAOYSA-N
XLogP2.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate (CID 1116390) is 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DEFUTOXWHBKSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-20(25-13-15-4-9-18-19(12-15)27-14-26-18)16-5-7-17(8-6-16)28(23,24)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate?
1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1116390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).