[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate

C20H16FN3O3S — CID 22146823

IUPAC[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc(NCc3ccccc3)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c21-15-6-9-17(10-7-15)28(25,26)27-16-8-11-18-19(12-16)24-20(23-18)22-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyPTYILOARCDHELW-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.08
Rot. Bonds6

About [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate

[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate (PubChem CID 22146823) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
PubChem CID22146823
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc(NCc3ccccc3)[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C20H16FN3O3S/c21-15-6-9-17(10-7-15)28(25,26)27-16-8-11-18-19(12-16)24-20(23-18)22-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,23,24)
InChIKeyPTYILOARCDHELW-UHFFFAOYSA-N
XLogP4.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate (CID 22146823) is [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc2nc(NCc3ccccc3)[nH]c2c1)c1ccc(F)cc1.
What is the InChIKey of [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
The InChIKey is PTYILOARCDHELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c21-15-6-9-17(10-7-15)28(25,26)27-16-8-11-18-19(12-16)24-20(23-18)22-13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,23,24).
What are the key properties of [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate?
[2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate has a molecular weight of 397.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 22146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).