6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole

C11H13BrN2O2S — CID 64724549

IUPAC6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
SMILESCC(C)(c1nc2ccc(Br)cc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2,17(3,15)16)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyVTHDNTPAMMGWQM-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.61
Rot. Bonds2

About 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole

6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole (PubChem CID 64724549) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
PubChem CID64724549
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
SMILESCC(C)(c1nc2ccc(Br)cc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C11H13BrN2O2S/c1-11(2,17(3,15)16)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyVTHDNTPAMMGWQM-UHFFFAOYSA-N
XLogP2.61
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole?
The IUPAC name of 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole (CID 64724549) is 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole is CC(C)(c1nc2ccc(Br)cc2[nH]1)S(C)(=O)=O.
What is the InChIKey of 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole?
The InChIKey is VTHDNTPAMMGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-11(2,17(3,15)16)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,1-3H3,(H,13,14).
What are the key properties of 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole?
6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole has a molecular weight of 317.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 64724549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).