4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one

C20H18F2N4O4S — CID 4828065

IUPAC4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H18F2N4O4S/c1-24-19(27)15-5-3-2-4-14(15)18(23-24)20(28)25-8-10-26(11-9-25)31(29,30)13-6-7-16(21)17(22)12-13/h2-7,12H,8-11H2,1H3
InChIKeyMXYKXEYSIDLFPO-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.36
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 4828065) has the molecular formula C20H18F2N4O4S and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID4828065
Molecular FormulaC20H18F2N4O4S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H18F2N4O4S/c1-24-19(27)15-5-3-2-4-14(15)18(23-24)20(28)25-8-10-26(11-9-25)31(29,30)13-6-7-16(21)17(22)12-13/h2-7,12H,8-11H2,1H3
InChIKeyMXYKXEYSIDLFPO-UHFFFAOYSA-N
XLogP1.36
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2710661
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26766469
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55350252
4-[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 26382668
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one (CID 4828065) is 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one is Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is MXYKXEYSIDLFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S/c1-24-19(27)15-5-3-2-4-14(15)18(23-24)20(28)25-8-10-26(11-9-25)31(29,30)13-6-7-16(21)17(22)12-13/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 448.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 4828065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).