2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C24H26N4O7S — CID 87540024

About 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 87540024) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 87540024
• Molecular Formula: C24H26N4O7S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: CS(=O)(=O)Oc1cccc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)c1
• InChI: InChI=1S/C24H26N4O7S/c1-36(32,33)35-20-4-2-3-19(14-20)26-24-28-27-23(34-24)22(31)25-18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-21(29)30/h2-4,9-12,14-16H,5-8,13H2,1H3,(H,25,31)(H,26,28)(H,29,30)
• InChIKey: KNCJCILMVZKORO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 87540024) is 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is CS(=O)(=O)Oc1cccc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)c1.

What is the InChIKey of 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The InChIKey is KNCJCILMVZKORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-36(32,33)35-20-4-2-3-19(14-20)26-24-28-27-23(34-24)22(31)25-18-11-9-17(10-12-18)16-7-5-15(6-8-16)13-21(29)30/h2-4,9-12,14-16H,5-8,13H2,1H3,(H,25,31)(H,26,28)(H,29,30).

What are the key properties of 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 514.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-(3-methylsulfonyloxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 87540024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).