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

C29H36N4O4S — CID 59985270

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide (PubChem CID 59985270) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide
• PubChem CID: 59985270
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N[C@H]2NOC(C)=C2C)cc1
• InChI: InChI=1S/C29H36N4O4S/c1-4-5-12-26-30-29(17-8-9-18-29)28(34)33(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)38(35,36)32-27-20(2)21(3)37-31-27/h6-7,10-11,13-16,27,31-32H,4-5,8-9,12,17-19H2,1-3H3/t27-/m1/s1
• InChIKey: CMLVFPRTFGQEGL-HHHXNRCGSA-N
• XLogP: 5.03
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide?

The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide (CID 59985270) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-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]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N[C@H]2NOC(C)=C2C)cc1.

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

The InChIKey is CMLVFPRTFGQEGL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-4-5-12-26-30-29(17-8-9-18-29)28(34)33(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)38(35,36)32-27-20(2)21(3)37-31-27/h6-7,10-11,13-16,27,31-32H,4-5,8-9,12,17-19H2,1-3H3/t27-/m1/s1.

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide has a molecular weight of 536.70 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 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]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 59985270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).