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

C18H21N3O4S — CID 11740183

IUPAC2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKeyKNYNPBSPFHFPML-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.66
Rot. Bonds8

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

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole (PubChem CID 11740183) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
PubChem CID11740183
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole
SMILESCOCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKeyKNYNPBSPFHFPML-UHFFFAOYSA-N
XLogP2.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole (CID 11740183) is 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole is COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole?
The InChIKey is KNYNPBSPFHFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole?
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole has a molecular weight of 375.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole is sourced from PubChem (CID 11740183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).