4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one

C20H20N4O4S — CID 2093024

IUPAC4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-22-19(25)17-10-6-5-9-16(17)18(21-22)20(26)23-11-13-24(14-12-23)29(27,28)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyTVLBYOMAXPTPPQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.08
Rot. Bonds3

About 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 2093024) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID2093024
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-22-19(25)17-10-6-5-9-16(17)18(21-22)20(26)23-11-13-24(14-12-23)29(27,28)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyTVLBYOMAXPTPPQ-UHFFFAOYSA-N
XLogP1.08
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one (CID 2093024) is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is TVLBYOMAXPTPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-22-19(25)17-10-6-5-9-16(17)18(21-22)20(26)23-11-13-24(14-12-23)29(27,28)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 412.47 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2093024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).