1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C20H24N2O4S — CID 2420094

IUPAC1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)22-13-11-21(12-14-22)18-4-2-3-5-19(18)23/h2-9,23H,10-15H2,1H3
InChIKeyCTVKIISNZIUIGK-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 2420094) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID2420094
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)22-13-11-21(12-14-22)18-4-2-3-5-19(18)23/h2-9,23H,10-15H2,1H3
InChIKeyCTVKIISNZIUIGK-UHFFFAOYSA-N
XLogP2.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxyphenyl)-4-{3-[(4-methylphenyl)sulfonyl]propanoyl}piperazine
CID 4101950
1-(2,4-dimethylphenyl)sulfonyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 51188664
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2399256
N-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24980929
[4-(2-Hydroxyphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 25102502
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 2281926
Tert-butyl 4-(2-fluoro-4-hydroxyphenyl)-1-[1-(4-methylphenyl)sulfonylethenyl]piperazin-1-ium-1-carboxylate
CID 145725572
4-[(4-Hydroxyphenyl)thio]-N-methyl-N-[2-(4-methylpiperazin-1-yl)benzyl]-butanamide
CID 46234810
N-{2-[4-(2-hydroxyethyl)piperazin-1-yl]benzyl}-4-[(4-hydroxyphenyl)thio]-N-methylbutanamide
CID 66679472
N-(2-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 82017538
1-[4-[4-Hydroxy-3-(4-methylphenyl)sulfonylphenyl]piperazin-1-yl]ethanone
CID 102416957
N-(2-Hydroxyphenyl)-N-((4-methylphenyl)sulphonyl)acetamide
CID 3018139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 2420094) is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is CTVKIISNZIUIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)22-13-11-21(12-14-22)18-4-2-3-5-19(18)23/h2-9,23H,10-15H2,1H3.
What are the key properties of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 388.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 2420094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).