2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole

C23H24N4O5S2 — CID 10195930

IUPAC2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cccnc2)c1C
InChIInChI=1S/C23H24N4O5S2/c1-17-20(25-12-10-22(17)32-14-6-13-31-2)16-33(28)23-26-19-8-3-4-9-21(19)27(23)34(29,30)18-7-5-11-24-15-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3
InChIKeyMNPWAIPAQHKPKZ-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.09
Rot. Bonds10

About 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole (PubChem CID 10195930) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
PubChem CID10195930
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cccnc2)c1C
InChIInChI=1S/C23H24N4O5S2/c1-17-20(25-12-10-22(17)32-14-6-13-31-2)16-33(28)23-26-19-8-3-4-9-21(19)27(23)34(29,30)18-7-5-11-24-15-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3
InChIKeyMNPWAIPAQHKPKZ-UHFFFAOYSA-N
XLogP3.09
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazole
CID 101398602
1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 18541203
1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
CID 20583459
N-ethyl-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-N-methylbenzimidazole-1-carboxamide
CID 123817833
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 58409136
sodium 2-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
CID 20786378
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
C18H21N3NaO3S
CID 131849629
2-[4-[2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
CID 59999615
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole (CID 10195930) is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole is COCCCOc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2cccnc2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole?
The InChIKey is MNPWAIPAQHKPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-17-20(25-12-10-22(17)32-14-6-13-31-2)16-33(28)23-26-19-8-3-4-9-21(19)27(23)34(29,30)18-7-5-11-24-15-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole?
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole has a molecular weight of 500.60 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-pyridin-3-ylsulfonylbenzimidazole is sourced from PubChem (CID 10195930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).