[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate

C22H16FN5O4S — CID 22147080

IUPAC[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc(NCc3nc(-c4ccccc4)no3)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O4S/c23-15-6-9-17(10-7-15)33(29,30)32-16-8-11-18-19(12-16)26-22(25-18)24-13-20-27-21(28-31-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26)
InChIKeyABMXIFAYGHZCEK-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.13
Rot. Bonds7

About [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate

[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate (PubChem CID 22147080) has the molecular formula C22H16FN5O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
PubChem CID22147080
Molecular FormulaC22H16FN5O4S
Molecular Weight465.47 g/mol
Exact Mass465.09
IUPAC Name[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc(NCc3nc(-c4ccccc4)no3)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O4S/c23-15-6-9-17(10-7-15)33(29,30)32-16-8-11-18-19(12-16)26-22(25-18)24-13-20-27-21(28-31-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26)
InChIKeyABMXIFAYGHZCEK-UHFFFAOYSA-N
XLogP4.13
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate (CID 22147080) is [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc2nc(NCc3nc(-c4ccccc4)no3)[nH]c2c1)c1ccc(F)cc1.
What is the InChIKey of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The InChIKey is ABMXIFAYGHZCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O4S/c23-15-6-9-17(10-7-15)33(29,30)32-16-8-11-18-19(12-16)26-22(25-18)24-13-20-27-21(28-31-20)14-4-2-1-3-5-14/h1-12H,13H2,(H2,24,25,26).
What are the key properties of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate has a molecular weight of 465.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 22147080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).