2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

C17H17N3O2S — CID 598648

IUPAC2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C17H17N3O2S/c1-13-6-8-14(9-7-13)23(21,22)19-10-11-20-16-5-3-2-4-15(16)18-17(20)12-19/h2-9H,10-12H2,1H3
InChIKeyDFPDDJUKTMHYRA-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole

2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (PubChem CID 598648) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
PubChem CID598648
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C17H17N3O2S/c1-13-6-8-14(9-7-13)23(21,22)19-10-11-20-16-5-3-2-4-15(16)18-17(20)12-19/h2-9H,10-12H2,1H3
InChIKeyDFPDDJUKTMHYRA-UHFFFAOYSA-N
XLogP2.55
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole (CID 598648) is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is Cc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
The InChIKey is DFPDDJUKTMHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-13-6-8-14(9-7-13)23(21,22)19-10-11-20-16-5-3-2-4-15(16)18-17(20)12-19/h2-9H,10-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole?
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole has a molecular weight of 327.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 598648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).