methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate

C39H43N3O7S2 — CID 139324191

About methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate

methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 139324191) has the molecular formula C39H43N3O7S2 and a molecular weight of 729.92 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
• PubChem CID: 139324191
• Molecular Formula: C39H43N3O7S2
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.25
• IUPAC Name: methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
• SMILES: COS(=O)(=O)CCNC(=O)c1ccc(CC(c2ccc(C(C)(C)C)cc2)c2cc(-c3cccc(-c4ccc(S(=O)(=O)N(C)C)cc4)c3)on2)cc1
• InChI: InChI=1S/C39H43N3O7S2/c1-39(2,3)33-18-14-29(15-19-33)35(24-27-10-12-30(13-11-27)38(43)40-22-23-50(44,45)48-6)36-26-37(49-41-36)32-9-7-8-31(25-32)28-16-20-34(21-17-28)51(46,47)42(4)5/h7-21,25-26,35H,22-24H2,1-6H3,(H,40,43)
• InChIKey: QUJNNMGYLDQYSH-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?

The IUPAC name of methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 139324191) is methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

What is the SMILES notation for methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?

The canonical SMILES for methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is COS(=O)(=O)CCNC(=O)c1ccc(CC(c2ccc(C(C)(C)C)cc2)c2cc(-c3cccc(-c4ccc(S(=O)(=O)N(C)C)cc4)c3)on2)cc1.

What is the InChIKey of methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?

The InChIKey is QUJNNMGYLDQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O7S2/c1-39(2,3)33-18-14-29(15-19-33)35(24-27-10-12-30(13-11-27)38(43)40-22-23-50(44,45)48-6)36-26-37(49-41-36)32-9-7-8-31(25-32)28-16-20-34(21-17-28)51(46,47)42(4)5/h7-21,25-26,35H,22-24H2,1-6H3,(H,40,43).

What are the key properties of methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?

methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 729.92 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(dimethylsulfamoyl)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 139324191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).