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

C26H22F4N4O7S2 — CID 11607043

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 11607043) has the molecular formula C26H22F4N4O7S2 and a molecular weight of 642.61 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]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11607043
• Molecular Formula: C26H22F4N4O7S2
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.09
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C24H21FN4O5S2.C2HF3O2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34;3-2(4,5)1(6)7/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30);(H,6,7)/t21-,22?;/m0./s1
• InChIKey: SOIBTSDWKNGBOM-GYFCLUQUSA-N
• XLogP: 3.49
• TPSA: 175.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	3.49
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]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 11607043) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(F)cc3)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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is SOIBTSDWKNGBOM-GYFCLUQUSA-N. The full InChI is InChI=1S/C24H21FN4O5S2.C2HF3O2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34;3-2(4,5)1(6)7/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30);(H,6,7)/t21-,22?;/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]-4-fluorobenzenesulfonamide;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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 642.61 g/mol, XLogP of 3.49, 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]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11607043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).