7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C13H18N4O3S — CID 79095885

IUPAC7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C13H18N4O3S/c1-9-6-10(14)2-3-12(9)21(19,20)16-4-5-17-11(8-16)7-15-13(17)18/h2-3,6,11H,4-5,7-8,14H2,1H3,(H,15,18)
InChIKeyZGRFFDHUZGONQW-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.02
Rot. Bonds2

About 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79095885) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79095885
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(N)ccc1S(=O)(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C13H18N4O3S/c1-9-6-10(14)2-3-12(9)21(19,20)16-4-5-17-11(8-16)7-15-13(17)18/h2-3,6,11H,4-5,7-8,14H2,1H3,(H,15,18)
InChIKeyZGRFFDHUZGONQW-UHFFFAOYSA-N
XLogP-0.02
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79095885) is 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cc1cc(N)ccc1S(=O)(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is ZGRFFDHUZGONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9-6-10(14)2-3-12(9)21(19,20)16-4-5-17-11(8-16)7-15-13(17)18/h2-3,6,11H,4-5,7-8,14H2,1H3,(H,15,18).
What are the key properties of 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 310.38 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79095885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).