N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide

C25H28N6O6S — CID 118896643

About N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide

N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896643) has the molecular formula C25H28N6O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
• PubChem CID: 118896643
• Molecular Formula: C25H28N6O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
• SMILES: COCCCOc1cc(C#N)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C25H28N6O6S/c1-16-27-24(15-29(16)2)38(33,34)28-20-12-21-22(31(4)25(32)30(21)3)13-23(20)37-19-10-17(14-26)9-18(11-19)36-8-6-7-35-5/h9-13,15,28H,6-8H2,1-5H3
• InChIKey: SDQGUNKIDGLUEP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 142.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896643) is N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

What is the SMILES notation for N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?

The canonical SMILES for N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is COCCCOc1cc(C#N)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1.

What is the InChIKey of N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?

The InChIKey is SDQGUNKIDGLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6S/c1-16-27-24(15-29(16)2)38(33,34)28-20-12-21-22(31(4)25(32)30(21)3)13-23(20)37-19-10-17(14-26)9-18(11-19)36-8-6-7-35-5/h9-13,15,28H,6-8H2,1-5H3.

What are the key properties of N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?

N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 540.60 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-cyano-5-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).