5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid

C28H26N2O8S2 — CID 59566184

About 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid

5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 59566184) has the molecular formula C28H26N2O8S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
• PubChem CID: 59566184
• Molecular Formula: C28H26N2O8S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.11
• IUPAC Name: 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2CO)cc1
• InChI: InChI=1S/C28H26N2O8S2/c1-18-3-9-23(10-4-18)39(34,35)29-26-13-7-21(15-20(26)17-31)38-22-8-14-27(25(16-22)28(32)33)30-40(36,37)24-11-5-19(2)6-12-24/h3-16,29-31H,17H2,1-2H3,(H,32,33)
• InChIKey: PYWLERNORNNGTQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?

The IUPAC name of 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 59566184) is 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid.

What is the SMILES notation for 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?

The canonical SMILES for 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)O)c3)cc2CO)cc1.

What is the InChIKey of 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?

The InChIKey is PYWLERNORNNGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O8S2/c1-18-3-9-23(10-4-18)39(34,35)29-26-13-7-21(15-20(26)17-31)38-22-8-14-27(25(16-22)28(32)33)30-40(36,37)24-11-5-19(2)6-12-24/h3-16,29-31H,17H2,1-2H3,(H,32,33).

What are the key properties of 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid?

5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 582.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 59566184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).