4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

C27H32N2O7S — CID 69104155

About 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (PubChem CID 69104155) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
• PubChem CID: 69104155
• Molecular Formula: C27H32N2O7S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C27H32N2O7S/c1-18(2)36-26-16-20(9-12-24(26)27(32)29-37(3,33)34)19-7-10-23(11-8-19)35-14-13-28-17-25(31)21-5-4-6-22(30)15-21/h4-12,15-16,18,25,28,30-31H,13-14,17H2,1-3H3,(H,29,32)/t25-/m1/s1
• InChIKey: UWKHTROKBNSKNW-RUZDIDTESA-N
• XLogP: 3.24
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide (CID 69104155) is 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is CC(C)Oc1cc(-c2ccc(OCCNC[C@@H](O)c3cccc(O)c3)cc2)ccc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?

The InChIKey is UWKHTROKBNSKNW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-18(2)36-26-16-20(9-12-24(26)27(32)29-37(3,33)34)19-7-10-23(11-8-19)35-14-13-28-17-25(31)21-5-4-6-22(30)15-21/h4-12,15-16,18,25,28,30-31H,13-14,17H2,1-3H3,(H,29,32)/t25-/m1/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide?

4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide has a molecular weight of 528.63 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide is sourced from PubChem (CID 69104155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).