2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole

C13H17N3O2S — CID 79364223

IUPAC2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole
SMILESCC1NCCC1c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-10(5-6-14-8)13-15-11-4-3-9(19(2,17)18)7-12(11)16-13/h3-4,7-8,10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyJINJILPRZLKFCU-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.43
Rot. Bonds2

About 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole

2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole (PubChem CID 79364223) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole
PubChem CID79364223
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole
SMILESCC1NCCC1c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-10(5-6-14-8)13-15-11-4-3-9(19(2,17)18)7-12(11)16-13/h3-4,7-8,10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyJINJILPRZLKFCU-UHFFFAOYSA-N
XLogP1.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole (CID 79364223) is 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole is CC1NCCC1c1nc2ccc(S(C)(=O)=O)cc2[nH]1.
What is the InChIKey of 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is JINJILPRZLKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-10(5-6-14-8)13-15-11-4-3-9(19(2,17)18)7-12(11)16-13/h3-4,7-8,10,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole?
2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 279.37 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrrolidin-3-yl)-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 79364223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).