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

C16H23BrN2O6S — CID 2901091

IUPAC1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-5-3-4-6-14(13)15;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyABYUDTGETLUMQA-UHFFFAOYSA-N
MW451.34 g/mol
LogP1.46
Rot. Bonds5

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

1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 2901091) has the molecular formula C16H23BrN2O6S and a molecular weight of 451.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
PubChem CID2901091
Molecular FormulaC16H23BrN2O6S
Molecular Weight451.34 g/mol
Exact Mass450.05
IUPAC Name1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-5-3-4-6-14(13)15;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyABYUDTGETLUMQA-UHFFFAOYSA-N
XLogP1.46
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 51.46
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-methylphenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 90483955
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
oxalic acid;3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 2900301
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 2880126
1-[(2-fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperidine
CID 155495769
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (CID 2901091) is 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is ABYUDTGETLUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.C2H2O4/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-5-3-4-6-14(13)15;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 451.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2901091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).