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

C18H28N2O6S — CID 2901853

IUPAC1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(CC)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O2S.C2H2O4/c1-3-13-21(19,20)18-11-9-17(10-12-18)14-16-7-5-15(4-2)6-8-16;3-1(4)2(5)6/h5-8H,3-4,9-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHONKRXKSAVXUFC-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.26
Rot. Bonds6

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

1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 2901853) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
PubChem CID2901853
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(CC)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O2S.C2H2O4/c1-3-13-21(19,20)18-11-9-17(10-12-18)14-16-7-5-15(4-2)6-8-16;3-1(4)2(5)6/h5-8H,3-4,9-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHONKRXKSAVXUFC-UHFFFAOYSA-N
XLogP1.26
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.26
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-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (CID 2901853) is 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(Cc2ccc(CC)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is HONKRXKSAVXUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2H2O4/c1-3-13-21(19,20)18-11-9-17(10-12-18)14-16-7-5-15(4-2)6-8-16;3-1(4)2(5)6/h5-8H,3-4,9-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
1-[(4-ethylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 400.50 g/mol, XLogP of 1.26, 6 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-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2901853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).