N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

C27H36N2O5S — CID 54643508

About N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54643508) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
• PubChem CID: 54643508
• Molecular Formula: C27H36N2O5S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1
• InChI: InChI=1S/C27H36N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-8,10-11,22-23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26-/m0/s1
• InChIKey: JJBGMGKMBLIRMW-RNXOBYDBSA-N
• XLogP: 3.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 54643508) is N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1.

What is the InChIKey of N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?

The InChIKey is JJBGMGKMBLIRMW-RNXOBYDBSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-8,10-11,22-23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26-/m0/s1.

What are the key properties of N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?

N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).