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

C21H23NO6S — CID 1249003

IUPAC1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23NO6S/c1-15-5-7-17(12-20(15)29(24,25)22-9-3-2-4-10-22)21(23)26-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3
InChIKeyZQSSYKAYYUZWSZ-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.26
Rot. Bonds5

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

1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1249003) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID1249003
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23NO6S/c1-15-5-7-17(12-20(15)29(24,25)22-9-3-2-4-10-22)21(23)26-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3
InChIKeyZQSSYKAYYUZWSZ-UHFFFAOYSA-N
XLogP3.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.26
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-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 1249003) is 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZQSSYKAYYUZWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-5-7-17(12-20(15)29(24,25)22-9-3-2-4-10-22)21(23)26-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
1,3-benzodioxol-5-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 417.48 g/mol, XLogP of 3.26, 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-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1249003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).