ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate

C16H24N2O4S — CID 645243

IUPACethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C16H24N2O4S/c1-5-22-16(19)17-6-8-18(9-7-17)23(20,21)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3
InChIKeyPEWLDFIBNJAGLI-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 645243) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID645243
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C16H24N2O4S/c1-5-22-16(19)17-6-8-18(9-7-17)23(20,21)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3
InChIKeyPEWLDFIBNJAGLI-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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Related Compounds

N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
2-(4-(Mesitylsulfonyl)piperazin-1-yl)ethanol
CID 799299
Morpholin-4-yl-[4-(2,4,6-trimethyl-benzenesulfonyl)-piperazin-1-yl]-methanone
CID 1091479
Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
4-Phenylmethanesulfonyl-piperazine-1-carboxylic acid ethyl ester
CID 646353
Ethyl 4-(2-phenylethenesulfonyl)piperazine-1-carboxylate
CID 737563
Ethyl 4-[(2,3,4-trimethylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 757184
N,2,4,6-tetramethyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 969832
4-[2-(2,4,6-Trimethyl-benzenesulfonylamino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
CID 1082968
N,N-diethyl-4-(2,4,6-trimethylbenzenesulfonyl)piperazine-1-carboxamide
CID 1091480
Ethyl 4-{[1-(mesitylsulfonyl)-4-piperidinyl]carbonyl}-1-piperazinecarboxylate
CID 2950112
Ethyl 4-{[1-(mesitylsulfonyl)-3-piperidinyl]carbonyl}-1-piperazinecarboxylate
CID 2989981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate (CID 645243) is ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is PEWLDFIBNJAGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-5-22-16(19)17-6-8-18(9-7-17)23(20,21)15-13(3)10-12(2)11-14(15)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2,4,6-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-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 645243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).