4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid

C22H18FN3O4S — CID 71600596

IUPAC4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O4S/c23-16-9-11-17(12-10-16)26-31(29,30)20(13-14-5-7-15(8-6-14)22(27)28)21-24-18-3-1-2-4-19(18)25-21/h1-12,20,26H,13H2,(H,24,25)(H,27,28)
InChIKeyYSOKATICCYTGAV-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.13
Rot. Bonds7

About 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid

4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid (PubChem CID 71600596) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid
PubChem CID71600596
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O4S/c23-16-9-11-17(12-10-16)26-31(29,30)20(13-14-5-7-15(8-6-14)22(27)28)21-24-18-3-1-2-4-19(18)25-21/h1-12,20,26H,13H2,(H,24,25)(H,27,28)
InChIKeyYSOKATICCYTGAV-UHFFFAOYSA-N
XLogP4.13
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid (CID 71600596) is 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid is O=C(O)c1ccc(CC(c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid?
The InChIKey is YSOKATICCYTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c23-16-9-11-17(12-10-16)26-31(29,30)20(13-14-5-7-15(8-6-14)22(27)28)21-24-18-3-1-2-4-19(18)25-21/h1-12,20,26H,13H2,(H,24,25)(H,27,28).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid?
4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]benzoic acid is sourced from PubChem (CID 71600596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).