2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole

C22H24N4O4S — CID 162474142

IUPAC2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C22H24N4O4S/c1-16-20(23-9-8-21(16)30-13-5-12-29-2)15-31(27,28)22-24-18-7-6-17(14-19(18)25-22)26-10-3-4-11-26/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,24,25)
InChIKeyLDUPOGMKPSAGGC-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.45
Rot. Bonds9

About 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole (PubChem CID 162474142) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
PubChem CID162474142
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C
InChIInChI=1S/C22H24N4O4S/c1-16-20(23-9-8-21(16)30-13-5-12-29-2)15-31(27,28)22-24-18-7-6-17(14-19(18)25-22)26-10-3-4-11-26/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,24,25)
InChIKeyLDUPOGMKPSAGGC-UHFFFAOYSA-N
XLogP3.45
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
CID 173153274
2-(4-ethoxy-3-methyl-2-pyridinyl)-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
CID 163499267
2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
CID 166824568
2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole
CID 170378301
[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl 6,7-dihydro-1H-furo[2,3-f]benzimidazole-2-sulfonate
CID 89258308
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-6-methyl-1H-benzimidazole
CID 15166311
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole
CID 88979518
C18H21N3NaO3S
CID 131849629
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
1-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]propan-2-ol
CID 166824623

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole (CID 162474142) is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole is COCCCOc1ccnc(CS(=O)(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
The InChIKey is LDUPOGMKPSAGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-20(23-9-8-21(16)30-13-5-12-29-2)15-31(27,28)22-24-18-7-6-17(14-19(18)25-22)26-10-3-4-11-26/h3-4,6-11,14H,5,12-13,15H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole?
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole has a molecular weight of 440.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole is sourced from PubChem (CID 162474142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).