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

C21H26N2O6S2 — CID 2974596

IUPACethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O6S2/c1-4-29-21(24)20-15-22(30(25,26)18-9-5-16(2)6-10-18)13-14-23(20)31(27,28)19-11-7-17(3)8-12-19/h5-12,20H,4,13-15H2,1-3H3
InChIKeyNOUSMLMZKBDRAG-UHFFFAOYSA-N
MW466.58 g/mol
LogP1.93
Rot. Bonds6

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

ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate (PubChem CID 2974596) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
PubChem CID2974596
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Nameethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O6S2/c1-4-29-21(24)20-15-22(30(25,26)18-9-5-16(2)6-10-18)13-14-23(20)31(27,28)19-11-7-17(3)8-12-19/h5-12,20H,4,13-15H2,1-3H3
InChIKeyNOUSMLMZKBDRAG-UHFFFAOYSA-N
XLogP1.93
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The IUPAC name of ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate (CID 2974596) is ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate.
What is the SMILES notation for ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The canonical SMILES for ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
The InChIKey is NOUSMLMZKBDRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-4-29-21(24)20-15-22(30(25,26)18-9-5-16(2)6-10-18)13-14-23(20)31(27,28)19-11-7-17(3)8-12-19/h5-12,20H,4,13-15H2,1-3H3.
What are the key properties of ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate?
ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-bis-(4-methylphenyl)sulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 2974596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).