1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate

C21H24N2O7S — CID 10623348

IUPAC1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O7S/c1-28-17-8-10-18(11-9-17)31(26,27)23-13-12-22(14-19(23)20(24)29-2)21(25)30-15-16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3
InChIKeyOWZNISFEQKAYLD-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.88
Rot. Bonds6

About 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate (PubChem CID 10623348) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
PubChem CID10623348
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H24N2O7S/c1-28-17-8-10-18(11-9-17)31(26,27)23-13-12-22(14-19(23)20(24)29-2)21(25)30-15-16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3
InChIKeyOWZNISFEQKAYLD-UHFFFAOYSA-N
XLogP1.88
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate (CID 10623348) is 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The InChIKey is OWZNISFEQKAYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-28-17-8-10-18(11-9-17)31(26,27)23-13-12-22(14-19(23)20(24)29-2)21(25)30-15-16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 10623348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).