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

C25H19BrCl2F3N5O7S2 — CID 87906643

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

5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 87906643) has the molecular formula C25H19BrCl2F3N5O7S2 and a molecular weight of 773.39 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87906643
• Molecular Formula: C25H19BrCl2F3N5O7S2
• Molecular Weight: 773.39 g/mol
• Exact Mass: 770.92
• IUPAC Name: 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C23H18BrCl2N5O5S2.C2HF3O2/c24-16-9-15(11-27-22(16)26)37(33,34)30-19(23-28-17-6-5-14(25)8-18(17)29-23)7-12-1-3-13(4-2-12)20-10-21(32)31-38(20,35)36;3-2(4,5)1(6)7/h1-6,8-9,11,19-20,30H,7,10H2,(H,28,29)(H,31,32);(H,6,7)/t19-,20?;/m0./s1
• InChIKey: WYVZYQDROWQOFK-CQLADDOKSA-N
• XLogP: 4.81
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 87906643) is 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)N1.

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

The InChIKey is WYVZYQDROWQOFK-CQLADDOKSA-N. The full InChI is InChI=1S/C23H18BrCl2N5O5S2.C2HF3O2/c24-16-9-15(11-27-22(16)26)37(33,34)30-19(23-28-17-6-5-14(25)8-18(17)29-23)7-12-1-3-13(4-2-12)20-10-21(32)31-38(20,35)36;3-2(4,5)1(6)7/h1-6,8-9,11,19-20,30H,7,10H2,(H,28,29)(H,31,32);(H,6,7)/t19-,20?;/m0./s1.

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

5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 773.39 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87906643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).