4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C29H28N6O4S — CID 19351389

About 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19351389) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19351389
• Molecular Formula: C29H28N6O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2noc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C29H28N6O4S/c36-27(23-5-4-17-30-19-23)20-31-18-16-21-8-12-25(13-9-21)35-40(37,38)26-14-10-22(11-15-26)28-33-29(39-34-28)32-24-6-2-1-3-7-24/h1-15,17,19,27,31,35-36H,16,18,20H2,(H,32,33,34)
• InChIKey: MDVTWDKFYYJIDZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 142.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19351389) is 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2noc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is MDVTWDKFYYJIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c36-27(23-5-4-17-30-19-23)20-31-18-16-21-8-12-25(13-9-21)35-40(37,38)26-14-10-22(11-15-26)28-33-29(39-34-28)32-24-6-2-1-3-7-24/h1-15,17,19,27,31,35-36H,16,18,20H2,(H,32,33,34).

What are the key properties of 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 556.65 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19351389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).