1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

C23H28N2O6S — CID 52998126

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C21H26N2O2S.C2H2O4/c24-26(25,20-8-7-17-3-1-2-4-18(17)15-20)23-11-9-22(10-12-23)21-14-16-5-6-19(21)13-16;3-1(4)2(5)6/h1-4,7-8,15-16,19,21H,5-6,9-14H2;(H,3,4)(H,5,6)
InChIKeyOTWACUAMHRHJHU-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.49
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid

1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (PubChem CID 52998126) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
PubChem CID52998126
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C21H26N2O2S.C2H2O4/c24-26(25,20-8-7-17-3-1-2-4-18(17)15-20)23-11-9-22(10-12-23)21-14-16-5-6-19(21)13-16;3-1(4)2(5)6/h1-4,7-8,15-16,19,21H,5-6,9-14H2;(H,3,4)(H,5,6)
InChIKeyOTWACUAMHRHJHU-UHFFFAOYSA-N
XLogP2.49
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid (CID 52998126) is 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
The InChIKey is OTWACUAMHRHJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.C2H2O4/c24-26(25,20-8-7-17-3-1-2-4-18(17)15-20)23-11-9-22(10-12-23)21-14-16-5-6-19(21)13-16;3-1(4)2(5)6/h1-4,7-8,15-16,19,21H,5-6,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid?
1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid has a molecular weight of 460.55 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 52998126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).