1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole

C24H23Cl2N3O5S2 — CID 101398602

IUPAC1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C24H23Cl2N3O5S2/c1-16-20(27-11-10-22(16)34-13-5-12-33-2)15-35(30)24-28-19-6-3-4-7-21(19)29(24)36(31,32)23-14-17(25)8-9-18(23)26/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyJGOOKNAWVZALCD-UHFFFAOYSA-N
MW568.50 g/mol
LogP5.01
Rot. Bonds10

About 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole

1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole (PubChem CID 101398602) has the molecular formula C24H23Cl2N3O5S2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
PubChem CID101398602
Molecular FormulaC24H23Cl2N3O5S2
Molecular Weight568.50 g/mol
Exact Mass567.05
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C24H23Cl2N3O5S2/c1-16-20(27-11-10-22(16)34-13-5-12-33-2)15-35(30)24-28-19-6-3-4-7-21(19)29(24)36(31,32)23-14-17(25)8-9-18(23)26/h3-4,6-11,14H,5,12-13,15H2,1-2H3
InChIKeyJGOOKNAWVZALCD-UHFFFAOYSA-N
XLogP5.01
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole (CID 101398602) is 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole is COCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole?
The InChIKey is JGOOKNAWVZALCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S2/c1-16-20(27-11-10-22(16)34-13-5-12-33-2)15-35(30)24-28-19-6-3-4-7-21(19)29(24)36(31,32)23-14-17(25)8-9-18(23)26/h3-4,6-11,14H,5,12-13,15H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole?
1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole has a molecular weight of 568.50 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole is sourced from PubChem (CID 101398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).