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

C32H40N4O4S — CID 10166996

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 10166996) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 10166996
• Molecular Formula: C32H40N4O4S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCC)c1
• InChI: InChI=1S/C32H40N4O4S/c1-5-7-15-29-33-32(18-10-11-19-32)31(37)36(29)21-24-16-17-26(25(20-24)12-6-2)27-13-8-9-14-28(27)41(38,39)35-30-22(3)23(4)34-40-30/h8-9,13-14,16-17,20,35H,5-7,10-12,15,18-19,21H2,1-4H3
• InChIKey: CQXXJDPHDGWXIK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-propylphenyl]-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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 10166996) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-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-propylphenyl]-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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCC)c1.

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

The InChIKey is CQXXJDPHDGWXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-5-7-15-29-33-32(18-10-11-19-32)31(37)36(29)21-24-16-17-26(25(20-24)12-6-2)27-13-8-9-14-28(27)41(38,39)35-30-22(3)23(4)34-40-30/h8-9,13-14,16-17,20,35H,5-7,10-12,15,18-19,21H2,1-4H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propylphenyl]-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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 576.76 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-propylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 10166996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).