1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate

C24H30N2O10S2 — CID 11376547

IUPAC1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H30N2O10S2/c1-5-34-22(28)21-16-25(23(29)35-24(2,3)4)14-15-26(21)37(30,31)19-12-8-18(9-13-19)36-38(32,33)20-10-6-17(27)7-11-20/h6-13,21,27H,5,14-16H2,1-4H3
InChIKeyJKLGKOXKGANWRN-UHFFFAOYSA-N
MW570.64 g/mol
LogP2.33
Rot. Bonds7

About 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate (PubChem CID 11376547) has the molecular formula C24H30N2O10S2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
PubChem CID11376547
Molecular FormulaC24H30N2O10S2
Molecular Weight570.64 g/mol
Exact Mass570.13
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H30N2O10S2/c1-5-34-22(28)21-16-25(23(29)35-24(2,3)4)14-15-26(21)37(30,31)19-12-8-18(9-13-19)36-38(32,33)20-10-6-17(27)7-11-20/h6-13,21,27H,5,14-16H2,1-4H3
InChIKeyJKLGKOXKGANWRN-UHFFFAOYSA-N
XLogP2.33
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 87802774
tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
CID 98086343
6-O-tert-butyl 5-O-ethyl (3S,5R)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 89319904

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate (CID 11376547) is 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate?
The InChIKey is JKLGKOXKGANWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O10S2/c1-5-34-22(28)21-16-25(23(29)35-24(2,3)4)14-15-26(21)37(30,31)19-12-8-18(9-13-19)36-38(32,33)20-10-6-17(27)7-11-20/h6-13,21,27H,5,14-16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate has a molecular weight of 570.64 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 11376547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).