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

Related Compounds

1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
CID 20583459
sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
CID 20786378
1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 18541203
sodium 3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenyl]propanoate
CID 20786484
2-[2-(2-amino-2-oxoethoxy)-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetamide
CID 10153460
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 58409136
carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
CID 159117423
2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
CID 20786417
2-(carboxymethoxy)-5-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoic acid
CID 20786529
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
CID 10195930
sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate
CID 159641147
1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
CID 101398602

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).