N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide

C20H22N2O5S — CID 1299804

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H22N2O5S/c23-20(21-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,23)
InChIKeyAJPIBZYQVBZVJE-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.52
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 1299804) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID1299804
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H22N2O5S/c23-20(21-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,23)
InChIKeyAJPIBZYQVBZVJE-UHFFFAOYSA-N
XLogP2.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide (CID 1299804) is N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is AJPIBZYQVBZVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-20(21-13-15-7-8-18-19(11-15)27-14-26-18)16-5-4-6-17(12-16)28(24,25)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10,13-14H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 402.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 1299804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).