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

C32H38F2N4O5S — CID 22574939

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

2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574939) has the molecular formula C32H38F2N4O5S and a molecular weight of 628.74 g/mol. Its IUPAC name is 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 22574939
• Molecular Formula: C32H38F2N4O5S
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.25
• IUPAC Name: 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(C)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
• InChI: InChI=1S/C32H38F2N4O5S/c1-5-42-20-24-18-23(19-38-28(14-17-31(4,33)34)35-32(30(38)39)15-8-9-16-32)12-13-25(24)26-10-6-7-11-27(26)44(40,41)37-29-21(2)22(3)36-43-29/h6-7,10-13,18,37H,5,8-9,14-17,19-20H2,1-4H3
• InChIKey: ABTZARDUBHTUJN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574939) is 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(C)(F)F)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C.

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

The InChIKey is ABTZARDUBHTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O5S/c1-5-42-20-24-18-23(19-38-28(14-17-31(4,33)34)35-32(30(38)39)15-8-9-16-32)12-13-25(24)26-10-6-7-11-27(26)44(40,41)37-29-21(2)22(3)36-43-29/h6-7,10-13,18,37H,5,8-9,14-17,19-20H2,1-4H3.

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

2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 628.74 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(3,3-difluorobutyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).