N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

C26H21F5N4O7S2 — CID 11686117

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 11686117) has the molecular formula C26H21F5N4O7S2 and a molecular weight of 660.60 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11686117
• Molecular Formula: C26H21F5N4O7S2
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.08
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C24H20F2N4O5S2.C2HF3O2/c25-16-4-3-5-17(26)23(16)37(34,35)29-20(24-27-18-6-1-2-7-19(18)28-24)12-14-8-10-15(11-9-14)21-13-22(31)30-36(21,32)33;3-2(4,5)1(6)7/h1-11,20-21,29H,12-13H2,(H,27,28)(H,30,31);(H,6,7)/t20-,21?;/m0./s1
• InChIKey: XELLZBJMDLIOLM-FQQMSVSDSA-N
• XLogP: 3.63
• TPSA: 175.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 11686117) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is XELLZBJMDLIOLM-FQQMSVSDSA-N. The full InChI is InChI=1S/C24H20F2N4O5S2.C2HF3O2/c25-16-4-3-5-17(26)23(16)37(34,35)29-20(24-27-18-6-1-2-7-19(18)28-24)12-14-8-10-15(11-9-14)21-13-22(31)30-36(21,32)33;3-2(4,5)1(6)7/h1-11,20-21,29H,12-13H2,(H,27,28)(H,30,31);(H,6,7)/t20-,21?;/m0./s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 660.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11686117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).