ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate

C20H24N2O8S2 — CID 57239175

IUPACethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(O)c2)CC1
InChIInChI=1S/C20H24N2O8S2/c1-3-29-20(24)21-8-10-22(11-9-21)31(25,26)18-6-4-5-7-19(18)32(27,28)30-17-13-15(2)12-16(23)14-17/h4-7,12-14,23H,3,8-11H2,1-2H3
InChIKeyQPAZIUNNCLRECF-UHFFFAOYSA-N
MW484.55 g/mol
LogP1.93
Rot. Bonds6

About ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 57239175) has the molecular formula C20H24N2O8S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID57239175
Molecular FormulaC20H24N2O8S2
Molecular Weight484.55 g/mol
Exact Mass484.10
IUPAC Nameethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(O)c2)CC1
InChIInChI=1S/C20H24N2O8S2/c1-3-29-20(24)21-8-10-22(11-9-21)31(25,26)18-6-4-5-7-19(18)32(27,28)30-17-13-15(2)12-16(23)14-17/h4-7,12-14,23H,3,8-11H2,1-2H3
InChIKeyQPAZIUNNCLRECF-UHFFFAOYSA-N
XLogP1.93
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722430
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
ethyl 4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6460333
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-(4-chloro-2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 35202543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate (CID 57239175) is ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(O)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QPAZIUNNCLRECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S2/c1-3-29-20(24)21-8-10-22(11-9-21)31(25,26)18-6-4-5-7-19(18)32(27,28)30-17-13-15(2)12-16(23)14-17/h4-7,12-14,23H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 57239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).