ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate

C22H28N2O5S — CID 5130576

IUPACethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3
InChIKeyWGFCXTDTTWLQGG-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.97
Rot. Bonds7

About ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate

ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate (PubChem CID 5130576) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate
PubChem CID5130576
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3
InChIKeyWGFCXTDTTWLQGG-UHFFFAOYSA-N
XLogP1.97
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate (CID 5130576) is ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate is CCOC(=O)C(C(O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate?
The InChIKey is WGFCXTDTTWLQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate?
ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate has a molecular weight of 432.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 5130576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).