N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C22H26N2O6S — CID 655795

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N2O6S/c1-28-18-3-5-19(6-4-18)31(26,27)24-12-9-17(10-13-24)22(25)23-11-8-16-2-7-20-21(14-16)30-15-29-20/h2-7,14,17H,8-13,15H2,1H3,(H,23,25)
InChIKeyZMHOJJPSAZCIFE-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.18
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 655795) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID655795
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H26N2O6S/c1-28-18-3-5-19(6-4-18)31(26,27)24-12-9-17(10-13-24)22(25)23-11-8-16-2-7-20-21(14-16)30-15-29-20/h2-7,14,17H,8-13,15H2,1H3,(H,23,25)
InChIKeyZMHOJJPSAZCIFE-UHFFFAOYSA-N
XLogP2.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 655795) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZMHOJJPSAZCIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-28-18-3-5-19(6-4-18)31(26,27)24-12-9-17(10-13-24)22(25)23-11-8-16-2-7-20-21(14-16)30-15-29-20/h2-7,14,17H,8-13,15H2,1H3,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 655795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).