ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate

C23H24N4O6S — CID 3324462

IUPACethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H24N4O6S/c1-3-33-23(30)16-8-10-17(11-9-16)34(31,32)27-14-12-26(13-15-27)22(29)20-18-6-4-5-7-19(18)21(28)25(2)24-20/h4-11H,3,12-15H2,1-2H3
InChIKeyNUKSYUDJHJWQBS-UHFFFAOYSA-N
MW484.53 g/mol
LogP1.26
Rot. Bonds5

About ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 3324462) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID3324462
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Nameethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C23H24N4O6S/c1-3-33-23(30)16-8-10-17(11-9-16)34(31,32)27-14-12-26(13-15-27)22(29)20-18-6-4-5-7-19(18)21(28)25(2)24-20/h4-11H,3,12-15H2,1-2H3
InChIKeyNUKSYUDJHJWQBS-UHFFFAOYSA-N
XLogP1.26
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
Methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 4998549
4-[[4-(Benzenesulfonyl)-1-piperazinyl]-oxomethyl]-2-methyl-1-phthalazinone
CID 2093024
4-[4-(3,4-Dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2674735
4-[4-(3,4-Dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propylphthalazin-1-one
CID 4395434
4-[4-(Benzenesulfonyl)piperazine-1-carbonyl]-2-butylphthalazin-1-one
CID 16274952
3-[2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2099047
[3-(Dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4541425
ethyl 4-(N-(2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl)sulfamoyl)benzoate
CID 18569785
ethyl 4-((4-(2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl)piperazin-1-yl)sulfonyl)benzoate
CID 30864693
methyl 4-(N-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)sulfamoyl)benzoate
CID 71779509
4-[4-(4-Tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one
CID 26750421

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate (CID 3324462) is ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is NUKSYUDJHJWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-3-33-23(30)16-8-10-17(11-9-16)34(31,32)27-14-12-26(13-15-27)22(29)20-18-6-4-5-7-19(18)21(28)25(2)24-20/h4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 484.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 3324462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).