1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole

C24H26N4O4S — CID 139818053

IUPAC1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole
SMILESO=S(=O)(CCCOc1ccccc1-n1ccnc1)CCCOc1ccccc1-n1ccnc1
InChIInChI=1S/C24H26N4O4S/c29-33(30,17-5-15-31-23-9-3-1-7-21(23)27-13-11-25-19-27)18-6-16-32-24-10-4-2-8-22(24)28-14-12-26-20-28/h1-4,7-14,19-20H,5-6,15-18H2
InChIKeyZNTJBNWHBCAKAY-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.71
Rot. Bonds12

About 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole

1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole (PubChem CID 139818053) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole.

Molecular Properties

Compound Name1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole
PubChem CID139818053
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole
SMILESO=S(=O)(CCCOc1ccccc1-n1ccnc1)CCCOc1ccccc1-n1ccnc1
InChIInChI=1S/C24H26N4O4S/c29-33(30,17-5-15-31-23-9-3-1-7-21(23)27-13-11-25-19-27)18-6-16-32-24-10-4-2-8-22(24)28-14-12-26-20-28/h1-4,7-14,19-20H,5-6,15-18H2
InChIKeyZNTJBNWHBCAKAY-UHFFFAOYSA-N
XLogP3.71
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole?
The IUPAC name of 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole (CID 139818053) is 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole.
What is the SMILES notation for 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole?
The canonical SMILES for 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole is O=S(=O)(CCCOc1ccccc1-n1ccnc1)CCCOc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole?
The InChIKey is ZNTJBNWHBCAKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-33(30,17-5-15-31-23-9-3-1-7-21(23)27-13-11-25-19-27)18-6-16-32-24-10-4-2-8-22(24)28-14-12-26-20-28/h1-4,7-14,19-20H,5-6,15-18H2.
What are the key properties of 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole?
1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole has a molecular weight of 466.56 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[3-(2-imidazol-1-ylphenoxy)propylsulfonyl]propoxy]phenyl]imidazole is sourced from PubChem (CID 139818053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).