bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone

C22H28N2O11S — CID 6434531

IUPACbis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20N2O3S.2C4H4O4/c1-15-7-9-16(10-8-15)11-14(17)12-3-5-13(6-4-12)20(2,18)19;2*5-3(6)1-2-4(7)8/h3-6H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKZRJIAGRJYITHS-SPIKMXEPSA-N
MW528.54 g/mol
LogP-0.06
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone

bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 6434531) has the molecular formula C22H28N2O11S and a molecular weight of 528.54 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID6434531
Molecular FormulaC22H28N2O11S
Molecular Weight528.54 g/mol
Exact Mass528.14
IUPAC Namebis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20N2O3S.2C4H4O4/c1-15-7-9-16(10-8-15)11-14(17)12-3-5-13(6-4-12)20(2,18)19;2*5-3(6)1-2-4(7)8/h3-6H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyKZRJIAGRJYITHS-SPIKMXEPSA-N
XLogP-0.06
TPSA206.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((E)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 6446038
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
bis((Z)-but-2-enedioate);1-(4-cyclopentylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 20838508
2-(4-methylpiperazin-1-yl)-1-[4-(methylsulfamoylamino)phenyl]ethanone
CID 110634329
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 154033633
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
5-[2-(4-methylpiperazin-1-yl)acetyl]pyridine-2-carboxylic acid
CID 170861345
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone (CID 6434531) is bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone is CN1CCN(CC(=O)c2ccc(S(C)(=O)=O)cc2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is KZRJIAGRJYITHS-SPIKMXEPSA-N. The full InChI is InChI=1S/C14H20N2O3S.2C4H4O4/c1-15-7-9-16(10-8-15)11-14(17)12-3-5-13(6-4-12)20(2,18)19;2*5-3(6)1-2-4(7)8/h3-6H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone?
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 528.54 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 6434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).