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

C30H26F2N4O4S — CID 12017003

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

4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12017003) has the molecular formula C30H26F2N4O4S and a molecular weight of 576.63 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 12017003
• Molecular Formula: C30H26F2N4O4S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: 4-[2-(3,4-difluorophenyl)-1,3-oxazol-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(-c2cnc(-c3ccc(F)c(F)c3)o2)cc1
• InChI: InChI=1S/C30H26F2N4O4S/c31-26-12-7-22(16-27(26)32)30-35-19-29(40-30)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-28(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,28,34,36-37H,13,15,18H2/t28-/m0/s1
• InChIKey: QJYUYVCROMLJRH-NDEPHWFRSA-N
• XLogP: 5.35
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12017003) is 4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-[2-(3,4-difluorophenyl)-1,3-oxazol-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(-c2cnc(-c3ccc(F)c(F)c3)o2)cc1.

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

The InChIKey is QJYUYVCROMLJRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26F2N4O4S/c31-26-12-7-22(16-27(26)32)30-35-19-29(40-30)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-28(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,28,34,36-37H,13,15,18H2/t28-/m0/s1.

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

4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 576.63 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12017003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).