1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid

C15H22N2O6S — CID 2879921

IUPAC1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O2S.C2H2O4/c1-12(2)14-8-10-15(11-9-14)18(16,17)13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7,12H,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAOMFWRJSYRRPMJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.56
Rot. Bonds3

About 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid

1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid (PubChem CID 2879921) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid
PubChem CID2879921
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid
SMILESCC(C)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2O2S.C2H2O4/c1-12(2)14-8-10-15(11-9-14)18(16,17)13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7,12H,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAOMFWRJSYRRPMJ-UHFFFAOYSA-N
XLogP0.56
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.56
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-{1-[(4-Fluorophenyl)sulfonyl]-4-piperidinyl}azepane oxalate
CID 2911963
1-[(4-Fluorophenyl)sulfonyl]-4-pyrrolidin-1-ylpiperidine
CID 2913199
1-Benzenesulfonyl-4-ethanesulfonyl-piperazine
CID 9549335
1-Benzenesulfonyl-4-(3-methyl-cyclohexyl)-piperazine
CID 2881352
1-Benzenesulfonyl-4-(propane-1-sulfonyl)-piperazine
CID 9549337
Suloxifen Oxalate
CID 3084445
(2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylic acid
CID 135150853
1-[1-(Benzenesulfonyl)piperidin-4-yl]-4-methylpiperazine;oxalic acid
CID 2911542
1-(Benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
1-(Benzenesulfonyl)-4-cycloheptylpiperazine;oxalic acid
CID 17366240
1-Cyclohexyl-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 44828285
1-(4-Fluorophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483247

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid (CID 2879921) is 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid is CC(C)N1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid?
The InChIKey is AOMFWRJSYRRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S.C2H2O4/c1-12(2)14-8-10-15(11-9-14)18(16,17)13-6-4-3-5-7-13;3-1(4)2(5)6/h3-7,12H,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid?
1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid has a molecular weight of 358.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-propan-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 2879921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).