4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

C27H24N4O6S — CID 2430820

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H24N4O6S/c32-26-22-9-5-4-8-21(22)25(28-31(26)19-6-2-1-3-7-19)27(33)29-12-14-30(15-13-29)38(34,35)20-10-11-23-24(18-20)37-17-16-36-23/h1-11,18H,12-17H2
InChIKeyCIJROOGLSLWMBR-UHFFFAOYSA-N
MW532.58 g/mol
LogP2.30
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (PubChem CID 2430820) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
PubChem CID2430820
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H24N4O6S/c32-26-22-9-5-4-8-21(22)25(28-31(26)19-6-2-1-3-7-19)27(33)29-12-14-30(15-13-29)38(34,35)20-10-11-23-24(18-20)37-17-16-36-23/h1-11,18H,12-17H2
InChIKeyCIJROOGLSLWMBR-UHFFFAOYSA-N
XLogP2.30
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one with MolForge

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Related Compounds

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 31637086
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-methyltriazol-4-yl]methanone
CID 55360151
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
4-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 4828065
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2710661
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 55667246
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 55637912

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (CID 2430820) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The InChIKey is CIJROOGLSLWMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c32-26-22-9-5-4-8-21(22)25(28-31(26)19-6-2-1-3-7-19)27(33)29-12-14-30(15-13-29)38(34,35)20-10-11-23-24(18-20)37-17-16-36-23/h1-11,18H,12-17H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one has a molecular weight of 532.58 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 2430820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).