4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid

C25H28N2O8S — CID 69201569

About 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid

4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid (PubChem CID 69201569) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
• PubChem CID: 69201569
• Molecular Formula: C25H28N2O8S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.16
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
• SMILES: COc1cc(-c2ccc(C(=O)O)cc2)ccc1OCCNC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C25H28N2O8S/c1-34-24-14-18(16-3-5-17(6-4-16)25(30)31)8-10-23(24)35-12-11-26-15-22(29)19-7-9-21(28)20(13-19)27-36(2,32)33/h3-10,13-14,22,26-29H,11-12,15H2,1-2H3,(H,30,31)/t22-/m1/s1
• InChIKey: QKGSTEBYEOSJFH-JOCHJYFZSA-N
• XLogP: 2.84
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid (CID 69201569) is 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid is COc1cc(-c2ccc(C(=O)O)cc2)ccc1OCCNC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid?

The InChIKey is QKGSTEBYEOSJFH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-34-24-14-18(16-3-5-17(6-4-16)25(30)31)8-10-23(24)35-12-11-26-15-22(29)19-7-9-21(28)20(13-19)27-36(2,32)33/h3-10,13-14,22,26-29H,11-12,15H2,1-2H3,(H,30,31)/t22-/m1/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid?

4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid has a molecular weight of 516.57 g/mol, XLogP of 2.84, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid is sourced from PubChem (CID 69201569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).