N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid

C26H28F3N5O5S — CID 68719048

About N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid

N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68719048) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68719048
• Molecular Formula: C26H28F3N5O5S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.18
• IUPAC Name: N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)S(=O)(=O)c1ccc2nc(C=Cc3ccc(-n4cnc(C)c4)c(OC)c3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O3S.C2HF3O2/c1-5-29(6-2)33(30,31)19-9-10-20-21(14-19)27-24(26-20)12-8-18-7-11-22(23(13-18)32-4)28-15-17(3)25-16-28;3-2(4,5)1(6)7/h7-16H,5-6H2,1-4H3,(H,26,27);(H,6,7)
• InChIKey: OVWLNDMEWWDWCM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid (CID 68719048) is N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid is CCN(CC)S(=O)(=O)c1ccc2nc(C=Cc3ccc(-n4cnc(C)c4)c(OC)c3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is OVWLNDMEWWDWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S.C2HF3O2/c1-5-29(6-2)33(30,31)19-9-10-20-21(14-19)27-24(26-20)12-8-18-7-11-22(23(13-18)32-4)28-15-17(3)25-16-28;3-2(4,5)1(6)7/h7-16H,5-6H2,1-4H3,(H,26,27);(H,6,7).

What are the key properties of N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid?

N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzimidazole-5-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68719048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).