1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid

C25H33N3O7S — CID 2913637

IUPAC1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3O3S.C2H2O4/c1-29-22-7-9-23(10-8-22)30(27,28)26-13-11-21(12-14-26)25-17-15-24(16-18-25)19-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyBOHXGYLWOPXIAL-UHFFFAOYSA-N
MW519.62 g/mol
LogP1.82
Rot. Bonds6

About 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid

1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid (PubChem CID 2913637) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid
PubChem CID2913637
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3O3S.C2H2O4/c1-29-22-7-9-23(10-8-22)30(27,28)26-13-11-21(12-14-26)25-17-15-24(16-18-25)19-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyBOHXGYLWOPXIAL-UHFFFAOYSA-N
XLogP1.82
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid (CID 2913637) is 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid is COc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid?
The InChIKey is BOHXGYLWOPXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S.C2H2O4/c1-29-22-7-9-23(10-8-22)30(27,28)26-13-11-21(12-14-26)25-17-15-24(16-18-25)19-20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid?
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid has a molecular weight of 519.62 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine;oxalic acid is sourced from PubChem (CID 2913637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).