2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

C23H21N3O6S2 — CID 59999615

IUPAC2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C
InChIInChI=1S/C23H21N3O6S2/c1-15-11-12-24-20(16(15)2)14-33(29)23-25-19-5-3-4-6-21(19)26(23)34(30,31)18-9-7-17(8-10-18)32-13-22(27)28/h3-12H,13-14H2,1-2H3,(H,27,28)
InChIKeyNGONLLBWYMDYPJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.06
Rot. Bonds8

About 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 59999615) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
PubChem CID59999615
Molecular FormulaC23H21N3O6S2
Molecular Weight499.57 g/mol
Exact Mass499.09
IUPAC Name2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C
InChIInChI=1S/C23H21N3O6S2/c1-15-11-12-24-20(16(15)2)14-33(29)23-25-19-5-3-4-6-21(19)26(23)34(30,31)18-9-7-17(8-10-18)32-13-22(27)28/h3-12H,13-14H2,1-2H3,(H,27,28)
InChIKeyNGONLLBWYMDYPJ-UHFFFAOYSA-N
XLogP3.06
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (CID 59999615) is 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is Cc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C.
What is the InChIKey of 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is NGONLLBWYMDYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S2/c1-15-11-12-24-20(16(15)2)14-33(29)23-25-19-5-3-4-6-21(19)26(23)34(30,31)18-9-7-17(8-10-18)32-13-22(27)28/h3-12H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 499.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 59999615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).