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

C30H28FN5O5S — CID 19351397

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

4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19351397) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19351397
• Molecular Formula: C30H28FN5O5S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1
• InChI: InChI=1S/C30H28FN5O5S/c31-24-7-11-26(12-8-24)40-20-29-34-30(41-35-29)22-5-13-27(14-6-22)42(38,39)36-25-9-3-21(4-10-25)15-17-33-19-28(37)23-2-1-16-32-18-23/h1-14,16,18,28,33,36-37H,15,17,19-20H2
• InChIKey: VUBVDTJIMAQHEL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 139.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
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-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19351397) is 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1.

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

The InChIKey is VUBVDTJIMAQHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c31-24-7-11-26(12-8-24)40-20-29-34-30(41-35-29)22-5-13-27(14-6-22)42(38,39)36-25-9-3-21(4-10-25)15-17-33-19-28(37)23-2-1-16-32-18-23/h1-14,16,18,28,33,36-37H,15,17,19-20H2.

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

4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 589.65 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19351397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).