N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

C26H30ClN3O4S — CID 159694793

About N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 159694793) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
• PubChem CID: 159694793
• Molecular Formula: C26H30ClN3O4S
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
• SMILES: CCCCOc1c(Cl)cc(C(C)(C)c2ccc(CCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
• InChI: InChI=1S/C26H30ClN3O4S/c1-5-6-13-33-24-19(16-28)14-21(15-23(24)27)26(2,3)20-10-7-18(8-11-20)9-12-22-17-34-25(29-22)30-35(4,31)32/h7-8,10-11,14-15,17H,5-6,9,12-13H2,1-4H3,(H,29,30)
• InChIKey: ADAJQXXNCHKQQG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 159694793) is N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is CCCCOc1c(Cl)cc(C(C)(C)c2ccc(CCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N.

What is the InChIKey of N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?

The InChIKey is ADAJQXXNCHKQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-5-6-13-33-24-19(16-28)14-21(15-23(24)27)26(2,3)20-10-7-18(8-11-20)9-12-22-17-34-25(29-22)30-35(4,31)32/h7-8,10-11,14-15,17H,5-6,9,12-13H2,1-4H3,(H,29,30).

What are the key properties of N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?

N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 516.06 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 159694793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).