ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate

C16H24N2O4S — CID 757184

IUPACethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1
InChIInChI=1S/C16H24N2O4S/c1-5-22-16(19)17-8-10-18(11-9-17)23(20,21)15-7-6-12(2)13(3)14(15)4/h6-7H,5,8-11H2,1-4H3
InChIKeyDCAOMQYBDVDCGZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 757184) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID757184
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1
InChIInChI=1S/C16H24N2O4S/c1-5-22-16(19)17-8-10-18(11-9-17)23(20,21)15-7-6-12(2)13(3)14(15)4/h6-7H,5,8-11H2,1-4H3
InChIKeyDCAOMQYBDVDCGZ-UHFFFAOYSA-N
XLogP2.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate (CID 757184) is ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1.
What is the InChIKey of ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is DCAOMQYBDVDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-22-16(19)17-8-10-18(11-9-17)23(20,21)15-7-6-12(2)13(3)14(15)4/h6-7H,5,8-11H2,1-4H3.
What are the key properties of ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3,4-trimethylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 757184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).