1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid

C16H23ClN2O6S — CID 2902878

IUPAC1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2O2S.C2H2O4/c1-2-10-20(18,19)17-8-6-16(7-9-17)12-13-4-3-5-14(15)11-13;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyQJMHWKAFAJXIQH-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.35
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (PubChem CID 2902878) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
PubChem CID2902878
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Name1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
SMILESCCCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2O2S.C2H2O4/c1-2-10-20(18,19)17-8-6-16(7-9-17)12-13-4-3-5-14(15)11-13;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyQJMHWKAFAJXIQH-UHFFFAOYSA-N
XLogP1.35
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.35
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-(Benzylsulfonyl)-4-(4-ethylbenzyl)piperazine oxalate
CID 2900486
1-(3-Phenyl-propyl)-4-(propane-1-sulfonyl)-piperazine
CID 647298
1-[(3-Chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 17366938
1-(3-Chlorobenzyl)-4-(ethylsulfonyl)piperazine oxalate
CID 45928416
1-[(4-Ethylphenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 126477253
1-[(3-Chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2878612
1-[(3-Chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742666
1-[(3-Chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(2-Chlorophenyl)methyl]-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 2878635
1-[(3-Chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 2879237
1-[(3-Chlorophenyl)methyl]-4-cyclohexylpiperazine;oxalic acid
CID 2879308
1-[(3-Chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 2900286

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid (CID 2902878) is 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is CCCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
The InChIKey is QJMHWKAFAJXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S.C2H2O4/c1-2-10-20(18,19)17-8-6-16(7-9-17)12-13-4-3-5-14(15)11-13;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid has a molecular weight of 406.89 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 2902878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).