2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C22H23N3O5S — CID 24734129

IUPAC2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C3CN(CCS(=O)(=O)c4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-16(26)17-7-9-18(10-8-17)25-21(27)20-15-23(11-12-24(20)22(25)28)13-14-31(29,30)19-5-3-2-4-6-19/h2-10,20H,11-15H2,1H3
InChIKeyLNZKGOJXUQTBJV-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.82
Rot. Bonds6

About 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 24734129) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID24734129
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)C3CN(CCS(=O)(=O)c4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C22H23N3O5S/c1-16(26)17-7-9-18(10-8-17)25-21(27)20-15-23(11-12-24(20)22(25)28)13-14-31(29,30)19-5-3-2-4-6-19/h2-10,20H,11-15H2,1H3
InChIKeyLNZKGOJXUQTBJV-UHFFFAOYSA-N
XLogP1.82
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 24734129) is 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CC(=O)c1ccc(N2C(=O)C3CN(CCS(=O)(=O)c4ccccc4)CCN3C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is LNZKGOJXUQTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16(26)17-7-9-18(10-8-17)25-21(27)20-15-23(11-12-24(20)22(25)28)13-14-31(29,30)19-5-3-2-4-6-19/h2-10,20H,11-15H2,1H3.
What are the key properties of 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-7-[2-(benzenesulfonyl)ethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 24734129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).