2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide

C20H28N4O3S — CID 169225203

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESCOc1ccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-27-20-7-5-18(6-8-20)17-24-12-10-23(11-13-24)14-15-28(25,26)22-16-19-4-2-3-9-21-19/h2-9,22H,10-17H2,1H3
InChIKeyZPYCGZRWPDNCRG-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.33
Rot. Bonds9

About 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (PubChem CID 169225203) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
PubChem CID169225203
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide
SMILESCOc1ccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-27-20-7-5-18(6-8-20)17-24-12-10-23(11-13-24)14-15-28(25,26)22-16-19-4-2-3-9-21-19/h2-9,22H,10-17H2,1H3
InChIKeyZPYCGZRWPDNCRG-UHFFFAOYSA-N
XLogP1.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide (CID 169225203) is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is COc1ccc(CN2CCN(CCS(=O)(=O)NCc3ccccn3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
The InChIKey is ZPYCGZRWPDNCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-27-20-7-5-18(6-8-20)17-24-12-10-23(11-13-24)14-15-28(25,26)22-16-19-4-2-3-9-21-19/h2-9,22H,10-17H2,1H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide?
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide has a molecular weight of 404.54 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(pyridin-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 169225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).