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

C18H26N2O7S — CID 10693115

IUPAC1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26N2O7S/c1-18(2,3)27-17(22)19-10-11-20(15(12-19)16(21)26-5)28(23,24)14-8-6-13(25-4)7-9-14/h6-9,15H,10-12H2,1-5H3
InChIKeyJEOCDBVHUVLYIW-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.48
Rot. Bonds4

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

1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate (PubChem CID 10693115) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
PubChem CID10693115
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26N2O7S/c1-18(2,3)27-17(22)19-10-11-20(15(12-19)16(21)26-5)28(23,24)14-8-6-13(25-4)7-9-14/h6-9,15H,10-12H2,1-5H3
InChIKeyJEOCDBVHUVLYIW-UHFFFAOYSA-N
XLogP1.48
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate (CID 10693115) is 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
The InChIKey is JEOCDBVHUVLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-18(2,3)27-17(22)19-10-11-20(15(12-19)16(21)26-5)28(23,24)14-8-6-13(25-4)7-9-14/h6-9,15H,10-12H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate has a molecular weight of 414.48 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)sulfonylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 10693115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).