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

C31H36N4O4S — CID 10099346

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

4-[2-(2-cyclopentylethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 10099346) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 4-[2-(2-cyclopentylethyl)-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-(2-cyclopentylethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 10099346
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: 4-[2-(2-cyclopentylethyl)-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(CCC3CCCC3)o2)cc1
• InChI: InChI=1S/C31H36N4O4S/c36-29(26-6-3-18-32-20-26)21-33-19-17-24-7-12-27(13-8-24)35-40(37,38)28-14-10-25(11-15-28)30-22-34-31(39-30)16-9-23-4-1-2-5-23/h3,6-8,10-15,18,20,22-23,29,33,35-36H,1-2,4-5,9,16-17,19,21H2/t29-/m0/s1
• InChIKey: DWNSMKMERLQDIL-LJAQVGFWSA-N
• XLogP: 5.53
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.53
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-(2-cyclopentylethyl)-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-(2-cyclopentylethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 10099346) is 4-[2-(2-cyclopentylethyl)-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-(2-cyclopentylethyl)-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-(2-cyclopentylethyl)-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(CCC3CCCC3)o2)cc1.

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

The InChIKey is DWNSMKMERLQDIL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N4O4S/c36-29(26-6-3-18-32-20-26)21-33-19-17-24-7-12-27(13-8-24)35-40(37,38)28-14-10-25(11-15-28)30-22-34-31(39-30)16-9-23-4-1-2-5-23/h3,6-8,10-15,18,20,22-23,29,33,35-36H,1-2,4-5,9,16-17,19,21H2/t29-/m0/s1.

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

4-[2-(2-cyclopentylethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 560.72 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-cyclopentylethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10099346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).