4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

C31H25F3N4O5S2 — CID 11607419

About 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 11607419) has the molecular formula C31H25F3N4O5S2 and a molecular weight of 654.69 g/mol. Its IUPAC name is 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
• PubChem CID: 11607419
• Molecular Formula: C31H25F3N4O5S2
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.12
• IUPAC Name: 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
• SMILES: O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1
• InChI: InChI=1S/C31H25F3N4O5S2/c32-31(33,34)23-12-15-25-26(17-23)36-30(35-25)27(16-19-6-8-22(9-7-19)28-18-29(39)38-45(28,42)43)37-44(40,41)24-13-10-21(11-14-24)20-4-2-1-3-5-20/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/m0/s1
• InChIKey: OMDFUCVEWRHQGW-MBMZGMDYSA-N
• XLogP: 5.40
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide (CID 11607419) is 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1.

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

The InChIKey is OMDFUCVEWRHQGW-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H25F3N4O5S2/c32-31(33,34)23-12-15-25-26(17-23)36-30(35-25)27(16-19-6-8-22(9-7-19)28-18-29(39)38-45(28,42)43)37-44(40,41)24-13-10-21(11-14-24)20-4-2-1-3-5-20/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/m0/s1.

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

4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 654.69 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[(1S)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11607419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).