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

C32H40N4O5S — CID 59102464

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 59102464) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 59102464
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(OCCC)c1
• InChI: InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)21-24-15-16-25(27(20-24)40-19-6-2)26-12-8-9-13-28(26)42(38,39)35-30-22(3)23(4)34-41-30/h8-9,12-13,15-16,20,35H,5-7,10-11,14,17-19,21H2,1-4H3
• InChIKey: UHVWJYYVZRVSKA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 59102464) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(OCCC)c1.

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

The InChIKey is UHVWJYYVZRVSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)21-24-15-16-25(27(20-24)40-19-6-2)26-12-8-9-13-28(26)42(38,39)35-30-22(3)23(4)34-41-30/h8-9,12-13,15-16,20,35H,5-7,10-11,14,17-19,21H2,1-4H3.

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 592.76 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 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-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59102464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).