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

C30H27F2N5O4S — CID 15483880

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

4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 15483880) has the molecular formula C30H27F2N5O4S and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 15483880
• Molecular Formula: C30H27F2N5O4S
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.18
• IUPAC Name: 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1
• InChI: InChI=1S/C30H27F2N5O4S/c31-26-12-5-21(16-27(26)32)17-29-35-30(41-36-29)22-6-10-25(11-7-22)42(39,40)37-24-8-3-20(4-9-24)13-15-34-19-28(38)23-2-1-14-33-18-23/h1-12,14,16,18,28,34,37-38H,13,15,17,19H2/t28-/m0/s1
• InChIKey: OMHTUKCBMNBXBB-NDEPHWFRSA-N
• XLogP: 4.67
• TPSA: 130.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 15483880) is 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1.

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

The InChIKey is OMHTUKCBMNBXBB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27F2N5O4S/c31-26-12-5-21(16-27(26)32)17-29-35-30(41-36-29)22-6-10-25(11-7-22)42(39,40)37-24-8-3-20(4-9-24)13-15-34-19-28(38)23-2-1-14-33-18-23/h1-12,14,16,18,28,34,37-38H,13,15,17,19H2/t28-/m0/s1.

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

4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 591.64 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 15483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).