2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole

C12H16N2O4S2 — CID 684413

IUPAC2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole
SMILESCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC
InChIInChI=1S/C12H16N2O4S2/c1-3-19(15,16)12(20(17,18)4-2)11-13-9-7-5-6-8-10(9)14-11/h5-8,13-14H,3-4H2,1-2H3
InChIKeyJVGBISHNRJVBKY-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.52
Rot. Bonds4

About 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole

2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole (PubChem CID 684413) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole
PubChem CID684413
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole
SMILESCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC
InChIInChI=1S/C12H16N2O4S2/c1-3-19(15,16)12(20(17,18)4-2)11-13-9-7-5-6-8-10(9)14-11/h5-8,13-14H,3-4H2,1-2H3
InChIKeyJVGBISHNRJVBKY-UHFFFAOYSA-N
XLogP1.52
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole?
The IUPAC name of 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole (CID 684413) is 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole.
What is the SMILES notation for 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole?
The canonical SMILES for 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole is CCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CC.
What is the InChIKey of 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole?
The InChIKey is JVGBISHNRJVBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-19(15,16)12(20(17,18)4-2)11-13-9-7-5-6-8-10(9)14-11/h5-8,13-14H,3-4H2,1-2H3.
What are the key properties of 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole?
2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole has a molecular weight of 316.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(ethylsulfonyl)methylidene]-1,3-dihydrobenzimidazole is sourced from PubChem (CID 684413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).