3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

C28H27FN4O6S2 — CID 58746832

About 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 58746832) has the molecular formula C28H27FN4O6S2 and a molecular weight of 598.68 g/mol. Its IUPAC name is 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
• PubChem CID: 58746832
• Molecular Formula: C28H27FN4O6S2
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.14
• IUPAC Name: 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
• SMILES: COc1cccc(Cc2cnc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cccc(F)c3)[nH]2)c1
• InChI: InChI=1S/C28H27FN4O6S2/c1-39-23-6-2-4-19(13-23)12-22-17-30-28(31-22)25(32-40(35,36)24-7-3-5-21(29)15-24)14-18-8-10-20(11-9-18)26-16-27(34)33-41(26,37)38/h2-11,13,15,17,25-26,32H,12,14,16H2,1H3,(H,30,31)(H,33,34)
• InChIKey: SWUDSTJBFIXOOW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?

The IUPAC name of 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (CID 58746832) is 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is COc1cccc(Cc2cnc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cccc(F)c3)[nH]2)c1.

What is the InChIKey of 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?

The InChIKey is SWUDSTJBFIXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O6S2/c1-39-23-6-2-4-19(13-23)12-22-17-30-28(31-22)25(32-40(35,36)24-7-3-5-21(29)15-24)14-18-8-10-20(11-9-18)26-16-27(34)33-41(26,37)38/h2-11,13,15,17,25-26,32H,12,14,16H2,1H3,(H,30,31)(H,33,34).

What are the key properties of 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide?

3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 598.68 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).