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

C26H30N2O7S — CID 23134344

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

4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid (PubChem CID 23134344) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
• PubChem CID: 23134344
• Molecular Formula: C26H30N2O7S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
• SMILES: Cc1c(OCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc(-c2ccc(C(=O)O)cc2)c1C
• InChI: InChI=1S/C26H30N2O7S/c1-16-17(2)25(11-9-21(16)18-4-6-19(7-5-18)26(31)32)35-13-12-27-15-24(30)20-8-10-23(29)22(14-20)28-36(3,33)34/h4-11,14,24,27-30H,12-13,15H2,1-3H3,(H,31,32)
• InChIKey: MNJYUWXNRXQNLD-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 145.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid?

The IUPAC name of 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid (CID 23134344) is 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid.

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

The canonical SMILES for 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid is Cc1c(OCCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc(-c2ccc(C(=O)O)cc2)c1C.

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

The InChIKey is MNJYUWXNRXQNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7S/c1-16-17(2)25(11-9-21(16)18-4-6-19(7-5-18)26(31)32)35-13-12-27-15-24(30)20-8-10-23(29)22(14-20)28-36(3,33)34/h4-11,14,24,27-30H,12-13,15H2,1-3H3,(H,31,32).

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

4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid has a molecular weight of 514.60 g/mol, XLogP of 3.45, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid is sourced from PubChem (CID 23134344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).