N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide

C20H22N2O5S — CID 653587

IUPACN-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O5S/c23-20(21-17-6-7-18-19(12-17)27-14-26-18)16-8-10-22(11-9-16)28(24,25)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,21,23)
InChIKeyVGZGWYKTAYQBHY-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.60
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide (PubChem CID 653587) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide
PubChem CID653587
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O5S/c23-20(21-17-6-7-18-19(12-17)27-14-26-18)16-8-10-22(11-9-16)28(24,25)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,21,23)
InChIKeyVGZGWYKTAYQBHY-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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-yl)-1-benzylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide (CID 653587) is N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide?
The InChIKey is VGZGWYKTAYQBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-20(21-17-6-7-18-19(12-17)27-14-26-18)16-8-10-22(11-9-16)28(24,25)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-benzylsulfonylpiperidine-4-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.60, 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-yl)-1-benzylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 653587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).