[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate

C22H26N2O7S — CID 47084993

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1O
InChIInChI=1S/C22H26N2O7S/c1-30-20-9-7-17(15-19(20)25)8-10-22(27)31-16-21(26)23-11-13-24(14-12-23)32(28,29)18-5-3-2-4-6-18/h2-7,9,15,25H,8,10-14,16H2,1H3
InChIKeyIESIEKMRRFQRPF-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.41
Rot. Bonds8

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 47084993) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate
PubChem CID47084993
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1O
InChIInChI=1S/C22H26N2O7S/c1-30-20-9-7-17(15-19(20)25)8-10-22(27)31-16-21(26)23-11-13-24(14-12-23)32(28,29)18-5-3-2-4-6-18/h2-7,9,15,25H,8,10-14,16H2,1H3
InChIKeyIESIEKMRRFQRPF-UHFFFAOYSA-N
XLogP1.41
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate with MolForge

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605958
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808332
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316309
4-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35737228
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate (CID 47084993) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1O.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate?
The InChIKey is IESIEKMRRFQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-30-20-9-7-17(15-19(20)25)8-10-22(27)31-16-21(26)23-11-13-24(14-12-23)32(28,29)18-5-3-2-4-6-18/h2-7,9,15,25H,8,10-14,16H2,1H3.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 462.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 47084993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).