3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid

C22H19N3O4S — CID 11668964

IUPAC3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H19N3O4S/c26-22(27)14-21(16-7-3-1-4-8-16)25-15-23-19-13-17(11-12-20(19)25)24-30(28,29)18-9-5-2-6-10-18/h1-13,15,21,24H,14H2,(H,26,27)
InChIKeyVOYZKSZSDZEKAE-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.90
Rot. Bonds7

About 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid

3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 11668964) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID11668964
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C22H19N3O4S/c26-22(27)14-21(16-7-3-1-4-8-16)25-15-23-19-13-17(11-12-20(19)25)24-30(28,29)18-9-5-2-6-10-18/h1-13,15,21,24H,14H2,(H,26,27)
InChIKeyVOYZKSZSDZEKAE-UHFFFAOYSA-N
XLogP3.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid (CID 11668964) is 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is VOYZKSZSDZEKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c26-22(27)14-21(16-7-3-1-4-8-16)25-15-23-19-13-17(11-12-20(19)25)24-30(28,29)18-9-5-2-6-10-18/h1-13,15,21,24H,14H2,(H,26,27).
What are the key properties of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 421.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 11668964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).