2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid

C30H28F2N2O6S — CID 44515682

About 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid

2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid (PubChem CID 44515682) has the molecular formula C30H28F2N2O6S and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
• PubChem CID: 44515682
• Molecular Formula: C30H28F2N2O6S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
• SMILES: CCCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(NCc4cccc(F)c4F)c3)cc2C(=O)O)cc1
• InChI: InChI=1S/C30H28F2N2O6S/c1-2-3-16-39-22-10-13-25(14-11-22)41(37,38)34-28-15-12-24(18-26(28)30(35)36)40-23-8-5-7-21(17-23)33-19-20-6-4-9-27(31)29(20)32/h4-15,17-18,33-34H,2-3,16,19H2,1H3,(H,35,36)
• InChIKey: ZLSRINIWEFVOAT-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid?

The IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid (CID 44515682) is 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid.

What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid?

The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid is CCCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(NCc4cccc(F)c4F)c3)cc2C(=O)O)cc1.

What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid?

The InChIKey is ZLSRINIWEFVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O6S/c1-2-3-16-39-22-10-13-25(14-11-22)41(37,38)34-28-15-12-24(18-26(28)30(35)36)40-23-8-5-7-21(17-23)33-19-20-6-4-9-27(31)29(20)32/h4-15,17-18,33-34H,2-3,16,19H2,1H3,(H,35,36).

What are the key properties of 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid?

2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid has a molecular weight of 582.63 g/mol, XLogP of 7.05, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid is sourced from PubChem (CID 44515682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).