1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid

C16H24N2O6S — CID 17365969

IUPAC1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2S.C2H2O4/c1-19(17,18)16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7H,5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVKKVXBUYGLLVGK-UHFFFAOYSA-N
MW372.44 g/mol
LogP0.35
Rot. Bonds5

About 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid

1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid (PubChem CID 17365969) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
PubChem CID17365969
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O2S.C2H2O4/c1-19(17,18)16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7H,5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVKKVXBUYGLLVGK-UHFFFAOYSA-N
XLogP0.35
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 50.35
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-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
1-(5-methylthiophen-2-yl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 113074757
1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
benzyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397607
1-methylsulfonyl-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 155902002
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
oxalic acid;1-(4-phenylcyclohexyl)-4-(3-phenylpropyl)piperazine
CID 90483695

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid?
The IUPAC name of 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid (CID 17365969) is 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid.
What is the SMILES notation for 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid?
The canonical SMILES for 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid is CS(=O)(=O)N1CCN(CCCc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid?
The InChIKey is VKKVXBUYGLLVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2H2O4/c1-19(17,18)16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7H,5,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid?
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid has a molecular weight of 372.44 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid is sourced from PubChem (CID 17365969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).