4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one

C20H19ClN4O4S — CID 2710661

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN4O4S/c1-23-19(26)17-5-3-2-4-16(17)18(22-23)20(27)24-10-12-25(13-11-24)30(28,29)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3
InChIKeyKAQIXNBPMHXZRD-UHFFFAOYSA-N
MW446.92 g/mol
LogP1.73
Rot. Bonds3

About 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 2710661) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID2710661
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H19ClN4O4S/c1-23-19(26)17-5-3-2-4-16(17)18(22-23)20(27)24-10-12-25(13-11-24)30(28,29)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3
InChIKeyKAQIXNBPMHXZRD-UHFFFAOYSA-N
XLogP1.73
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 4828065
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 1072073
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630479
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 25102422
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2085892

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one (CID 2710661) is 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is KAQIXNBPMHXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-23-19(26)17-5-3-2-4-16(17)18(22-23)20(27)24-10-12-25(13-11-24)30(28,29)15-8-6-14(21)7-9-15/h2-9H,10-13H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 446.92 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2710661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).