(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one

C21H24N2O5S — CID 58509577

IUPAC(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)CO)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-28-21-5-3-2-4-20(21)22-12-14-23(15-13-22)29(26,27)19-10-7-17(8-11-19)6-9-18(25)16-24/h2-11,24H,12-16H2,1H3/b9-6+
InChIKeyCCRGUQPEWDRDIK-RMKNXTFCSA-N
MW416.50 g/mol
LogP1.78
Rot. Bonds7

About (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one (PubChem CID 58509577) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
PubChem CID58509577
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)CO)cc2)CC1
InChIInChI=1S/C21H24N2O5S/c1-28-21-5-3-2-4-20(21)22-12-14-23(15-13-22)29(26,27)19-10-7-17(8-11-19)6-9-18(25)16-24/h2-11,24H,12-16H2,1H3/b9-6+
InChIKeyCCRGUQPEWDRDIK-RMKNXTFCSA-N
XLogP1.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
1-(4-ethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1098869
N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 71040307
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
CID 58509582
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpentanamide
CID 17320775
1-[[1-(4-ethenylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 149281042
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one (CID 58509577) is (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)CO)cc2)CC1.
What is the InChIKey of (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one?
The InChIKey is CCRGUQPEWDRDIK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-28-21-5-3-2-4-20(21)22-12-14-23(15-13-22)29(26,27)19-10-7-17(8-11-19)6-9-18(25)16-24/h2-11,24H,12-16H2,1H3/b9-6+.
What are the key properties of (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one has a molecular weight of 416.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one is sourced from PubChem (CID 58509577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).