1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid

C17H26N2O6S — CID 90483955

IUPAC1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-12-20(18,19)17-10-8-16(9-11-17)13-15-7-5-4-6-14(15)2;3-1(4)2(5)6/h4-7H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLIGPXNKMXSKVNL-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.01
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid

1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 90483955) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
PubChem CID90483955
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-3-12-20(18,19)17-10-8-16(9-11-17)13-15-7-5-4-6-14(15)2;3-1(4)2(5)6/h4-7H,3,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLIGPXNKMXSKVNL-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
1-[(2-fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperidine
CID 155495769
1-(furan-2-ylmethyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 126476688
1-(2-methylphenyl)sulfonyl-4-propylsulfonylpiperazine
CID 110819045
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (CID 90483955) is 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(Cc2ccccc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is LIGPXNKMXSKVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2H2O4/c1-3-12-20(18,19)17-10-8-16(9-11-17)13-15-7-5-4-6-14(15)2;3-1(4)2(5)6/h4-7H,3,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 386.47 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).