2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide

C31H36N4O5S — CID 20747548

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide (PubChem CID 20747548) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
• PubChem CID: 20747548
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(C)c2noc(C)c2C)c(C=O)c1
• InChI: InChI=1S/C31H36N4O5S/c1-5-6-13-28-32-31(16-9-10-17-31)30(37)35(28)19-23-14-15-25(24(18-23)20-36)26-11-7-8-12-27(26)41(38,39)34(4)29-21(2)22(3)40-33-29/h7-8,11-12,14-15,18,20H,5-6,9-10,13,16-17,19H2,1-4H3
• InChIKey: PUROWGJVKAQGTD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 113.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide (CID 20747548) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(C)c2noc(C)c2C)c(C=O)c1.

What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?

The InChIKey is PUROWGJVKAQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-5-6-13-28-32-31(16-9-10-17-31)30(37)35(28)19-23-14-15-25(24(18-23)20-36)26-11-7-8-12-27(26)41(38,39)34(4)29-21(2)22(3)40-33-29/h7-8,11-12,14-15,18,20H,5-6,9-10,13,16-17,19H2,1-4H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide has a molecular weight of 576.72 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 20747548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).