4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

C₂₆H₃₃Cl₂N₃O₅S — CID 42639966

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (PubChem CID 42639966) has the molecular formula C₂₆H₃₃Cl₂N₃O₅S and a molecular weight of 570.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
• PubChem CID: 42639966
• Molecular Formula: C₂₆H₃₃Cl₂N₃O₅S
• Molecular Weight: 570.54 g/mol
• Exact Mass: 569.15
• IUPAC Name: 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
• SMILES: CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
• InChI: InChI=1S/C26H31N3O5S.2ClH/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22;;/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31);2*1H/t24-;;/m0../s1
• InChIKey: GYUYCTJRLJNMGO-ASMAMLKCSA-N
• XLogP: 3.93
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
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 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?

The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (CID 42639966) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?

The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.

What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?

The InChIKey is GYUYCTJRLJNMGO-ASMAMLKCSA-N. The full InChI is InChI=1S/C26H31N3O5S.2ClH/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22;;/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31);2*1H/t24-;;/m0../s1.

What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride has a molecular weight of 570.54 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is sourced from PubChem (CID 42639966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 42639966 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.