2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole

C14H20N4O2S — CID 62823587

IUPAC2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C14H20N4O2S/c1-21(19,20)11-3-4-12-13(9-11)17-14(16-12)10-18-7-2-5-15-6-8-18/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyQHQUXYOKBAFXNB-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.76
Rot. Bonds3

About 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole

2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole (PubChem CID 62823587) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
PubChem CID62823587
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C14H20N4O2S/c1-21(19,20)11-3-4-12-13(9-11)17-14(16-12)10-18-7-2-5-15-6-8-18/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyQHQUXYOKBAFXNB-UHFFFAOYSA-N
XLogP0.76
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
4-methyl-N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 169371979
1-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 79846343
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
2-methyl-1-(6-methylsulfonyl-1H-benzimidazol-2-yl)propan-2-amine
CID 64671829
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-(1,4-diazepan-1-ylmethyl)-4,6-dimethyl-1H-benzimidazole
CID 82946850
1-[(2-methyl-5-methylsulfonylphenyl)methyl]piperazine
CID 117424869
6-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
CID 62069300
4-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperazine-1-sulfonamide
CID 171910596
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262
2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
CID 81449105

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole (CID 62823587) is 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(CN3CCCNCC3)[nH]c2c1.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole?
The InChIKey is QHQUXYOKBAFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-21(19,20)11-3-4-12-13(9-11)17-14(16-12)10-18-7-2-5-15-6-8-18/h3-4,9,15H,2,5-8,10H2,1H3,(H,16,17).
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole?
2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole has a molecular weight of 308.41 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-6-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 62823587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).