2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid

C28H30N4O5S — CID 146236840

About 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid

2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid (PubChem CID 146236840) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 146236840
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid
• SMILES: CCCCC(Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C28H30N4O5S/c1-2-3-9-25(30-24-16-14-21(15-17-24)26(33)29-18-19-38(34,35)36)20-10-12-23(13-11-20)28-32-31-27(37-28)22-7-5-4-6-8-22/h4-8,10-17,25,30H,2-3,9,18-19H2,1H3,(H,29,33)(H,34,35,36)
• InChIKey: WQPFWKXBQNNCQZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid (CID 146236840) is 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid is CCCCC(Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1.

What is the InChIKey of 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid?

The InChIKey is WQPFWKXBQNNCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-2-3-9-25(30-24-16-14-21(15-17-24)26(33)29-18-19-38(34,35)36)20-10-12-23(13-11-20)28-32-31-27(37-28)22-7-5-4-6-8-22/h4-8,10-17,25,30H,2-3,9,18-19H2,1H3,(H,29,33)(H,34,35,36).

What are the key properties of 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid?

2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid has a molecular weight of 534.64 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146236840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).