4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine

C13H17N3O3S — CID 66251086

IUPAC4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
SMILESCC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)COCC1N
InChIInChI=1S/C13H17N3O3S/c1-13(7-19-6-11(13)14)12-15-9-4-3-8(20(2,17)18)5-10(9)16-12/h3-5,11H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyXKWWVZBSZUIJSL-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.58
Rot. Bonds2

About 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine

4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine (PubChem CID 66251086) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
PubChem CID66251086
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
SMILESCC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)COCC1N
InChIInChI=1S/C13H17N3O3S/c1-13(7-19-6-11(13)14)12-15-9-4-3-8(20(2,17)18)5-10(9)16-12/h3-5,11H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyXKWWVZBSZUIJSL-UHFFFAOYSA-N
XLogP0.58
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The IUPAC name of 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine (CID 66251086) is 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine is CC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)COCC1N.
What is the InChIKey of 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The InChIKey is XKWWVZBSZUIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(7-19-6-11(13)14)12-15-9-4-3-8(20(2,17)18)5-10(9)16-12/h3-5,11H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine has a molecular weight of 295.36 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 66251086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).