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

C21H23ClN2O5S — CID 648919

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O5S/c22-17-2-4-18(5-3-17)30(26,27)24-11-8-16(9-12-24)21(25)23-10-7-15-1-6-19-20(13-15)29-14-28-19/h1-6,13,16H,7-12,14H2,(H,23,25)
InChIKeyMLUWJMLTSCGIBS-UHFFFAOYSA-N
MW450.94 g/mol
LogP2.83
Rot. Bonds6

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 648919) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID648919
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O5S/c22-17-2-4-18(5-3-17)30(26,27)24-11-8-16(9-12-24)21(25)23-10-7-15-1-6-19-20(13-15)29-14-28-19/h1-6,13,16H,7-12,14H2,(H,23,25)
InChIKeyMLUWJMLTSCGIBS-UHFFFAOYSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide (CID 648919) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MLUWJMLTSCGIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-17-2-4-18(5-3-17)30(26,27)24-11-8-16(9-12-24)21(25)23-10-7-15-1-6-19-20(13-15)29-14-28-19/h1-6,13,16H,7-12,14H2,(H,23,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 648919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).