2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C34H45N5O6S — CID 170353546

About 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 170353546) has the molecular formula C34H45N5O6S and a molecular weight of 651.83 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 170353546
• Molecular Formula: C34H45N5O6S
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.31
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCNCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C34H45N5O6S/c1-6-8-13-31-36-34(16-18-35-19-17-34)33(40)38(31)21-26-14-15-28(27(20-26)22-44-7-2)29-11-9-10-12-30(29)46(41,42)39(23-43-5)32-24(3)25(4)45-37-32/h9-12,14-15,20,35H,6-8,13,16-19,21-23H2,1-5H3
• InChIKey: OLKMDLPNZCCBKQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 170353546) is 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCNCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is OLKMDLPNZCCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6S/c1-6-8-13-31-36-34(16-18-35-19-17-34)33(40)38(31)21-26-14-15-28(27(20-26)22-44-7-2)29-11-9-10-12-30(29)46(41,42)39(23-43-5)32-24(3)25(4)45-37-32/h9-12,14-15,20,35H,6-8,13,16-19,21-23H2,1-5H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?

2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 651.83 g/mol, XLogP of 5.35, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 170353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).