2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C38H48FN5O6S — CID 170414527

About 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170414527) has the molecular formula C38H48FN5O6S and a molecular weight of 721.90 g/mol. Its IUPAC name is 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 170414527
• Molecular Formula: C38H48FN5O6S
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.33
• IUPAC Name: 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCC1=N[C@@]2(CCCN(C(=O)C3(F)CCCC3)C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C38H48FN5O6S/c1-5-7-15-33-40-38(20-12-21-43(25-38)35(45)37(39)18-10-11-19-37)36(46)44(33)23-28-16-17-30(29(22-28)24-49-6-2)31-13-8-9-14-32(31)51(47,48)42-34-26(3)27(4)50-41-34/h8-9,13-14,16-17,22H,5-7,10-12,15,18-21,23-25H2,1-4H3,(H,41,42)/t38-/m1/s1
• InChIKey: XTFAPVRVWDUBKX-KXQOOQHDSA-N
• XLogP: 6.87
• TPSA: 134.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170414527) is 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=N[C@@]2(CCCN(C(=O)C3(F)CCCC3)C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is XTFAPVRVWDUBKX-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H48FN5O6S/c1-5-7-15-33-40-38(20-12-21-43(25-38)35(45)37(39)18-10-11-19-37)36(46)44(33)23-28-16-17-30(29(22-28)24-49-6-2)31-13-8-9-14-32(31)51(47,48)42-34-26(3)27(4)50-41-34/h8-9,13-14,16-17,22H,5-7,10-12,15,18-21,23-25H2,1-4H3,(H,41,42)/t38-/m1/s1.

What are the key properties of 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 721.90 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170414527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).