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

C12H15N3O3S — CID 82008099

IUPAC3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
SMILESCS(=O)(=O)c1cccc2[nH]c(C3(N)CCOC3)nc12
InChIInChI=1S/C12H15N3O3S/c1-19(16,17)9-4-2-3-8-10(9)15-11(14-8)12(13)5-6-18-7-12/h2-4H,5-7,13H2,1H3,(H,14,15)
InChIKeyHGCGIJAMIHYSHA-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.54
Rot. Bonds2

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

3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine (PubChem CID 82008099) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine.

Molecular Properties

Compound Name3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
PubChem CID82008099
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine
SMILESCS(=O)(=O)c1cccc2[nH]c(C3(N)CCOC3)nc12
InChIInChI=1S/C12H15N3O3S/c1-19(16,17)9-4-2-3-8-10(9)15-11(14-8)12(13)5-6-18-7-12/h2-4H,5-7,13H2,1H3,(H,14,15)
InChIKeyHGCGIJAMIHYSHA-UHFFFAOYSA-N
XLogP0.54
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(5-(Phenylsulfonyl)-4,5-dihydro-3-isoxazolyl)-1H-benzimidazole
CID 392769
2-(Methoxymethyl)-5-(phenylthio)-1H-benzimidazole
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2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
CID 118596155
2-(difluoromethyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068401
6-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
CID 62068548
6-methylsulfonyl-2-(2,2,2-trifluoroethyl)-1H-benzimidazole
CID 62069159
6-methylsulfonyl-2-(3,3,3-trifluoropropyl)-1H-benzimidazole
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CID 79660449

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The IUPAC name of 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine (CID 82008099) is 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine.
What is the SMILES notation for 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The canonical SMILES for 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine is CS(=O)(=O)c1cccc2[nH]c(C3(N)CCOC3)nc12.
What is the InChIKey of 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
The InChIKey is HGCGIJAMIHYSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(16,17)9-4-2-3-8-10(9)15-11(14-8)12(13)5-6-18-7-12/h2-4H,5-7,13H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine?
3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine has a molecular weight of 281.34 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonyl-1H-benzimidazol-2-yl)oxolan-3-amine is sourced from PubChem (CID 82008099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).