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

C14H19BrN2O6S — CID 17366075

IUPAC1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyHTVMQCVOKPINNQ-UHFFFAOYSA-N
MW423.29 g/mol
LogP0.68
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (PubChem CID 17366075) has the molecular formula C14H19BrN2O6S and a molecular weight of 423.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
PubChem CID17366075
Molecular FormulaC14H19BrN2O6S
Molecular Weight423.29 g/mol
Exact Mass422.01
IUPAC Name1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyHTVMQCVOKPINNQ-UHFFFAOYSA-N
XLogP0.68
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 50.68
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-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
CID 91886713
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid (CID 17366075) is 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is CS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
The InChIKey is HTVMQCVOKPINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S.C2H2O4/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11;3-1(4)2(5)6/h2-5H,6-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid?
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid has a molecular weight of 423.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 17366075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).