1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid

C17H26N2O6S — CID 126477253

IUPAC1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-14-5-7-15(8-6-14)13-16-9-11-17(12-10-16)20(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRZKUMSNXEPDRCM-UHFFFAOYSA-N
MW386.47 g/mol
LogP0.87
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid

1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (PubChem CID 126477253) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
PubChem CID126477253
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-14-5-7-15(8-6-14)13-16-9-11-17(12-10-16)20(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRZKUMSNXEPDRCM-UHFFFAOYSA-N
XLogP0.87
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
1-(Benzylsulfonyl)-4-(4-ethylbenzyl)piperazine oxalate
CID 2900486
1-Indan-2-yl-4-(propane-1-sulfonyl)-piperazine
CID 2900997
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
1-Ethanesulfonyl-4-indan-2-yl-piperazine
CID 2902318
1-Methanesulfonyl-4-(4-trifluoromethyl-benzyl)-piperazine
CID 11834459
1-Ethanesulfonyl-4-(4-phenyl-cyclohexyl)-piperazine
CID 655358
1-Methylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366179
1-[(2-Bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
1,4-Bis[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2901216
1-[(3-Chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902878
1-(3-Chlorobenzyl)-4-(ethylsulfonyl)piperazine oxalate
CID 45928416

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid (CID 126477253) is 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid is CCc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
The InChIKey is RZKUMSNXEPDRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2H2O4/c1-3-14-5-7-15(8-6-14)13-16-9-11-17(12-10-16)20(18,19)4-2;3-1(4)2(5)6/h5-8H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid?
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid has a molecular weight of 386.47 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 126477253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).