1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine

C13H17N3O2S — CID 82008346

IUPAC1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3(N)CCC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-5-2-4-9-12(10)16-11(15-9)8-13(14)6-3-7-13/h2,4-5H,3,6-8,14H2,1H3,(H,15,16)
InChIKeyACJPONORTQWRBO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.39
Rot. Bonds3

About 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine

1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine (PubChem CID 82008346) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
PubChem CID82008346
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3(N)CCC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)10-5-2-4-9-12(10)16-11(15-9)8-13(14)6-3-7-13/h2,4-5H,3,6-8,14H2,1H3,(H,15,16)
InChIKeyACJPONORTQWRBO-UHFFFAOYSA-N
XLogP1.39
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine (CID 82008346) is 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine is CS(=O)(=O)c1cccc2[nH]c(CC3(N)CCC3)nc12.
What is the InChIKey of 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine?
The InChIKey is ACJPONORTQWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)10-5-2-4-9-12(10)16-11(15-9)8-13(14)6-3-7-13/h2,4-5H,3,6-8,14H2,1H3,(H,15,16).
What are the key properties of 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine?
1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine has a molecular weight of 279.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 82008346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).