ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate

C15H22N2O4S — CID 756574

IUPACethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H22N2O4S/c1-4-21-15(18)16-7-9-17(10-8-16)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPSJXEMUTHZNQNG-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.77
Rot. Bonds3

About ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 756574) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID756574
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H22N2O4S/c1-4-21-15(18)16-7-9-17(10-8-16)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPSJXEMUTHZNQNG-UHFFFAOYSA-N
XLogP1.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
3,4-dimethyl-N-(2-morpholinoethyl)benzenesulfonamide
CID 646290
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
4-[(3,4-dimethylphenyl)sulfonyl]-N,N-diethyl-1-piperazinecarboxamide
CID 2147526
4-({4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}sulfonyl)morpholine
CID 2235354
2-methylpropyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 9116152
1-[(3,4-Dimethylphenyl)sulfonyl]-4-methylpiperazine
CID 794419
1-(4-Tosylpiperazin-1-yl)ethanone
CID 882306
[4-(3,4-Dimethyl-benzenesulfonyl)-piperazin-1-yl]-morpholin-4-yl-methanone
CID 1299021
Ethyl 4-(2,4,6-trimethylbenzenesulfonyl)piperazine-1-carboxylate
CID 645243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate (CID 756574) is ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is PSJXEMUTHZNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-21-15(18)16-7-9-17(10-8-16)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 756574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).