1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid

C17H26N2O6S — CID 2901582

IUPAC1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
SMILESCC(CCc1ccccc1)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(2,18)19;3-1(4)2(5)6/h3-7,14H,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUZKWIHRSBMGMQE-UHFFFAOYSA-N
MW386.47 g/mol
LogP0.74
Rot. Bonds5

About 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid

1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid (PubChem CID 2901582) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
PubChem CID2901582
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Name1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
SMILESCC(CCc1ccccc1)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H24N2O2S.C2H2O4/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(2,18)19;3-1(4)2(5)6/h3-7,14H,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUZKWIHRSBMGMQE-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
1-[4-(3-fluorophenyl)butan-2-yl]-4-methylsulfonyl-1,4-diazepane
CID 86787373
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
1-benzyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1378378
1-ethyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 783939
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
N-phenyl-2-[4-(4-phenylbutan-2-yl)piperazin-1-yl]acetamide
CID 55917102
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The IUPAC name of 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid (CID 2901582) is 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The canonical SMILES for 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid is CC(CCc1ccccc1)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
The InChIKey is UZKWIHRSBMGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2H2O4/c1-14(8-9-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(2,18)19;3-1(4)2(5)6/h3-7,14H,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid?
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid has a molecular weight of 386.47 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid is sourced from PubChem (CID 2901582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).