N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide

C25H20BrF3N4O5S2 — CID 23646426

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 23646426) has the molecular formula C25H20BrF3N4O5S2 and a molecular weight of 657.49 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-bromo-3-(trifluoromethyl)benzenesulfonamide.

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-bromo-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 23646426
• Molecular Formula: C25H20BrF3N4O5S2
• Molecular Weight: 657.49 g/mol
• Exact Mass: 656.00
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C25H20BrF3N4O5S2/c26-18-10-9-16(12-17(18)25(27,28)29)39(35,36)32-21(24-30-19-3-1-2-4-20(19)31-24)11-14-5-7-15(8-6-14)22-13-23(34)33-40(22,37)38/h1-10,12,21-22,32H,11,13H2,(H,30,31)(H,33,34)/t21-,22?/m0/s1
• InChIKey: OFVXARWLRGMWFT-HMTLIYDFSA-N
• XLogP: 4.50
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-bromo-3-(trifluoromethyl)benzenesulfonamide?

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-bromo-3-(trifluoromethyl)benzenesulfonamide (CID 23646426) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide.

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-bromo-3-(trifluoromethyl)benzenesulfonamide?

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-bromo-3-(trifluoromethyl)benzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)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-bromo-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is OFVXARWLRGMWFT-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H20BrF3N4O5S2/c26-18-10-9-16(12-17(18)25(27,28)29)39(35,36)32-21(24-30-19-3-1-2-4-20(19)31-24)11-14-5-7-15(8-6-14)22-13-23(34)33-40(22,37)38/h1-10,12,21-22,32H,11,13H2,(H,30,31)(H,33,34)/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-bromo-3-(trifluoromethyl)benzenesulfonamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-bromo-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 657.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-bromo-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23646426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).