2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide

C21H27N3O3S — CID 18789891

IUPAC2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide
SMILESCc1cccc(CCN2CCC(C(=O)CS(=O)(=O)Nc3ccccc3)CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-17-6-5-9-19(22-17)12-15-24-13-10-18(11-14-24)21(25)16-28(26,27)23-20-7-3-2-4-8-20/h2-9,18,23H,10-16H2,1H3
InChIKeyDTOYMXUXQJOHCG-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.66
Rot. Bonds8

About 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide

2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide (PubChem CID 18789891) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide.

Molecular Properties

Compound Name2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide
PubChem CID18789891
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide
SMILESCc1cccc(CCN2CCC(C(=O)CS(=O)(=O)Nc3ccccc3)CC2)n1
InChIInChI=1S/C21H27N3O3S/c1-17-6-5-9-19(22-17)12-15-24-13-10-18(11-14-24)21(25)16-28(26,27)23-20-7-3-2-4-8-20/h2-9,18,23H,10-16H2,1H3
InChIKeyDTOYMXUXQJOHCG-UHFFFAOYSA-N
XLogP2.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide?
The IUPAC name of 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide (CID 18789891) is 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide.
What is the SMILES notation for 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide?
The canonical SMILES for 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide is Cc1cccc(CCN2CCC(C(=O)CS(=O)(=O)Nc3ccccc3)CC2)n1.
What is the InChIKey of 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide?
The InChIKey is DTOYMXUXQJOHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-6-5-9-19(22-17)12-15-24-13-10-18(11-14-24)21(25)16-28(26,27)23-20-7-3-2-4-8-20/h2-9,18,23H,10-16H2,1H3.
What are the key properties of 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide?
2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidin-4-yl]-2-oxo-N-phenylethanesulfonamide is sourced from PubChem (CID 18789891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).