1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

C28H33N3O6S — CID 52998094

IUPAC1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H31N3O2S.C2H2O4/c30-32(31,26-11-10-23-8-4-5-9-24(23)20-26)29-18-16-28(17-19-29)25-12-14-27(15-13-25)21-22-6-2-1-3-7-22;3-1(4)2(5)6/h1-11,20,25H,12-19,21H2;(H,3,4)(H,5,6)
InChIKeyASUOJKOAUBPCHE-UHFFFAOYSA-N
MW539.65 g/mol
LogP2.97
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (PubChem CID 52998094) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
PubChem CID52998094
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H31N3O2S.C2H2O4/c30-32(31,26-11-10-23-8-4-5-9-24(23)20-26)29-18-16-28(17-19-29)25-12-14-27(15-13-25)21-22-6-2-1-3-7-22;3-1(4)2(5)6/h1-11,20,25H,12-19,21H2;(H,3,4)(H,5,6)
InChIKeyASUOJKOAUBPCHE-UHFFFAOYSA-N
XLogP2.97
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (CID 52998094) is 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The InChIKey is ASUOJKOAUBPCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C2H2O4/c30-32(31,26-11-10-23-8-4-5-9-24(23)20-26)29-18-16-28(17-19-29)25-12-14-27(15-13-25)21-22-6-2-1-3-7-22;3-1(4)2(5)6/h1-11,20,25H,12-19,21H2;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid has a molecular weight of 539.65 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 52998094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).