2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione

C17H22N4O4S — CID 118350766

IUPAC2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione
SMILESCC(C)S(=O)(=O)N1CCN(c2c[nH]n(-c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C17H22N4O4S/c1-13(2)26(24,25)20-10-8-19(9-11-20)15-12-18-21(17(23)16(15)22)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3
InChIKeyGGTZVLFESSGEOS-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.39
Rot. Bonds4

About 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione

2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione (PubChem CID 118350766) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione.

Molecular Properties

Compound Name2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione
PubChem CID118350766
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione
SMILESCC(C)S(=O)(=O)N1CCN(c2c[nH]n(-c3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C17H22N4O4S/c1-13(2)26(24,25)20-10-8-19(9-11-20)15-12-18-21(17(23)16(15)22)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3
InChIKeyGGTZVLFESSGEOS-UHFFFAOYSA-N
XLogP0.39
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione?
The IUPAC name of 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione (CID 118350766) is 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione.
What is the SMILES notation for 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione?
The canonical SMILES for 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione is CC(C)S(=O)(=O)N1CCN(c2c[nH]n(-c3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione?
The InChIKey is GGTZVLFESSGEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13(2)26(24,25)20-10-8-19(9-11-20)15-12-18-21(17(23)16(15)22)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3.
What are the key properties of 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione?
2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione has a molecular weight of 378.45 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(4-propan-2-ylsulfonylpiperazin-1-yl)-1H-pyridazine-3,4-dione is sourced from PubChem (CID 118350766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).