N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

C28H41N3O6S — CID 87783571

About N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide

N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 87783571) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 87783571
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(c3cccnc3)CC2)CC(C)C)c(C)c1C
• InChI: InChI=1S/C28H41N3O6S/c1-20(2)18-31(38(34,35)27-21(3)16-25(36-6)22(4)23(27)5)14-15-37-19-26(32)30-12-9-28(33,10-13-30)24-8-7-11-29-17-24/h7-8,11,16-17,20,33H,9-10,12-15,18-19H2,1-6H3
• InChIKey: PAFIYVSNQYVCPW-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide (CID 87783571) is N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCC(O)(c3cccnc3)CC2)CC(C)C)c(C)c1C.

What is the InChIKey of N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is PAFIYVSNQYVCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-20(2)18-31(38(34,35)27-21(3)16-25(36-6)22(4)23(27)5)14-15-37-19-26(32)30-12-9-28(33,10-13-30)24-8-7-11-29-17-24/h7-8,11,16-17,20,33H,9-10,12-15,18-19H2,1-6H3.

What are the key properties of N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide?

N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 547.72 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 87783571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).