2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

C17H17N3O2S — CID 5309775

IUPAC2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESO=S(=O)(Cc1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C17H17N3O2S/c21-23(22,13-14-6-2-1-3-7-14)19-10-11-20-16-9-5-4-8-15(16)18-17(20)12-19/h1-9H,10-13H2
InChIKeyIFMBKNRWUUTLHL-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.38
Rot. Bonds3

About 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (PubChem CID 5309775) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
PubChem CID5309775
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESO=S(=O)(Cc1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIInChI=1S/C17H17N3O2S/c21-23(22,13-14-6-2-1-3-7-14)19-10-11-20-16-9-5-4-8-15(16)18-17(20)12-19/h1-9H,10-13H2
InChIKeyIFMBKNRWUUTLHL-UHFFFAOYSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The IUPAC name of 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (CID 5309775) is 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The canonical SMILES for 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is O=S(=O)(Cc1ccccc1)N1CCn2c(nc3ccccc32)C1.
What is the InChIKey of 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The InChIKey is IFMBKNRWUUTLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-23(22,13-14-6-2-1-3-7-14)19-10-11-20-16-9-5-4-8-15(16)18-17(20)12-19/h1-9H,10-13H2.
What are the key properties of 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole has a molecular weight of 327.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 5309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).