1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone

C19H22N2O4S — CID 102416957

IUPAC1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C19H22N2O4S/c1-14-3-6-17(7-4-14)26(24,25)19-13-16(5-8-18(19)23)21-11-9-20(10-12-21)15(2)22/h3-8,13,23H,9-12H2,1-2H3
InChIKeyPDZVFUHMPLFIQG-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.20
Rot. Bonds3

About 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone

1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone (PubChem CID 102416957) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone
PubChem CID102416957
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C19H22N2O4S/c1-14-3-6-17(7-4-14)26(24,25)19-13-16(5-8-18(19)23)21-11-9-20(10-12-21)15(2)22/h3-8,13,23H,9-12H2,1-2H3
InChIKeyPDZVFUHMPLFIQG-UHFFFAOYSA-N
XLogP2.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone (CID 102416957) is 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)CC1.
What is the InChIKey of 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone?
The InChIKey is PDZVFUHMPLFIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-3-6-17(7-4-14)26(24,25)19-13-16(5-8-18(19)23)21-11-9-20(10-12-21)15(2)22/h3-8,13,23H,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone?
1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone has a molecular weight of 374.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 102416957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).