ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate

C14H20N2O6S2 — CID 7424857

IUPACethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H20N2O6S2/c1-3-22-14(17)15-7-9-16(10-8-15)24(20,21)13-6-4-5-12(11-13)23(2,18)19/h4-6,11H,3,7-10H2,1-2H3
InChIKeyBCZULDVTGFYOBX-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.55
Rot. Bonds4

About ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 7424857) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID7424857
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Nameethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C14H20N2O6S2/c1-3-22-14(17)15-7-9-16(10-8-15)24(20,21)13-6-4-5-12(11-13)23(2,18)19/h4-6,11H,3,7-10H2,1-2H3
InChIKeyBCZULDVTGFYOBX-UHFFFAOYSA-N
XLogP0.55
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 655915
1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 2971495
1-Piperazinecarboxylic acid, 4-(2-(phenylsulfinyl)ethyl)-, ethyl ester, monohydrochloride
CID 3042247
Ethyl 4-(2-phenylthioacetyl)piperazinecarboxylate
CID 675022
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365324
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Methyl 4-[(4-fluorophenyl)sulfonyl]-1-piperazinecarboxylate
CID 1245368
Ethyl [(diethylamino)carbonyl]oxy(phenylsulfonyl)carbamate
CID 10472666
Ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 737564
(E)-ethyl 4-(2-cyano-2-(phenylsulfonyl)vinyl)piperazine-1-carboxylate
CID 8035405
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229
Ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
CID 3042248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate (CID 7424857) is ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is BCZULDVTGFYOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-3-22-14(17)15-7-9-16(10-8-15)24(20,21)13-6-4-5-12(11-13)23(2,18)19/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylsulfonylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 7424857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).