methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate

C20H24N2O6S2 — CID 3235736

IUPACmethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O6S2/c1-15-4-8-17(9-5-15)29(24,25)21-12-13-22(19(14-21)20(23)28-3)30(26,27)18-10-6-16(2)7-11-18/h4-11,19H,12-14H2,1-3H3
InChIKeyZGCNENRLGQGNLO-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.54
Rot. Bonds5

About methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate

methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate (PubChem CID 3235736) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
PubChem CID3235736
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Namemethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O6S2/c1-15-4-8-17(9-5-15)29(24,25)21-12-13-22(19(14-21)20(23)28-3)30(26,27)18-10-6-16(2)7-11-18/h4-11,19H,12-14H2,1-3H3
InChIKeyZGCNENRLGQGNLO-UHFFFAOYSA-N
XLogP1.54
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate (CID 3235736) is methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The InChIKey is ZGCNENRLGQGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-15-4-8-17(9-5-15)29(24,25)21-12-13-22(19(14-21)20(23)28-3)30(26,27)18-10-6-16(2)7-11-18/h4-11,19H,12-14H2,1-3H3.
What are the key properties of methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 3235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).