2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C35H42F2N4O5S — CID 170353522

About 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170353522) has the molecular formula C35H42F2N4O5S and a molecular weight of 668.81 g/mol. Its IUPAC name is 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 170353522
• Molecular Formula: C35H42F2N4O5S
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.28
• IUPAC Name: 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CC3CC(F)(F)CC3C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C35H42F2N4O5S/c1-5-7-12-31-38-34(16-26-18-35(36,37)19-27(26)17-34)33(42)41(31)20-24-13-14-28(25(15-24)21-45-6-2)29-10-8-9-11-30(29)47(43,44)40-32-22(3)23(4)46-39-32/h8-11,13-15,26-27H,5-7,12,16-21H2,1-4H3,(H,39,40)
• InChIKey: NIVDIYQIUMRXNK-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170353522) is 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=NC2(CC3CC(F)(F)CC3C2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is NIVDIYQIUMRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O5S/c1-5-7-12-31-38-34(16-26-18-35(36,37)19-27(26)17-34)33(42)41(31)20-24-13-14-28(25(15-24)21-45-6-2)29-10-8-9-11-30(29)47(43,44)40-32-22(3)23(4)46-39-32/h8-11,13-15,26-27H,5-7,12,16-21H2,1-4H3,(H,39,40).

What are the key properties of 2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 668.81 g/mol, XLogP of 7.42, 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-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170353522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).