2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid

C28H33Cl2N3O5S — CID 58353329

About 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 58353329) has the molecular formula C28H33Cl2N3O5S and a molecular weight of 594.56 g/mol. Its IUPAC name is 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 58353329
• Molecular Formula: C28H33Cl2N3O5S
• Molecular Weight: 594.56 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C28H33Cl2N3O5S/c1-27(2,3)21-8-10-28(11-9-21)32-24(20-14-22(29)16-23(30)15-20)26(35)33(28)17-18-4-6-19(7-5-18)25(34)31-12-13-39(36,37)38/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,31,34)(H,36,37,38)
• InChIKey: KORVBYZLEKBVJY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 116.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid (CID 58353329) is 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1.

What is the InChIKey of 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is KORVBYZLEKBVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O5S/c1-27(2,3)21-8-10-28(11-9-21)32-24(20-14-22(29)16-23(30)15-20)26(35)33(28)17-18-4-6-19(7-5-18)25(34)31-12-13-39(36,37)38/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,31,34)(H,36,37,38).

What are the key properties of 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 594.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 58353329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).