4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid

C26H29NO6S — CID 10227851

About 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid

4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 10227851) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
• PubChem CID: 10227851
• Molecular Formula: C26H29NO6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
• SMILES: C=C(C)CN(c1cc(C)c(C)cc1OCc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C)o1
• InChI: InChI=1S/C26H29NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13H,1,14-15H2,2-6H3,(H,28,29)
• InChIKey: WKFBBMNDRWBDNW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?

The IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid (CID 10227851) is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid is C=C(C)CN(c1cc(C)c(C)cc1OCc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C)o1.

What is the InChIKey of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?

The InChIKey is WKFBBMNDRWBDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13H,1,14-15H2,2-6H3,(H,28,29).

What are the key properties of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?

4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 483.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 10227851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).