1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid

C20H26N2O6S — CID 2878415

IUPAC1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C18H24N2O2S.C2H2O4/c21-23(22,18-4-2-1-3-5-18)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15;3-1(4)2(5)6/h1-7,15-17H,8-14H2;(H,3,4)(H,5,6)
InChIKeyQGZOURFEUKMZBN-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.36
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid

1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid (PubChem CID 2878415) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
PubChem CID2878415
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C18H24N2O2S.C2H2O4/c21-23(22,18-4-2-1-3-5-18)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15;3-1(4)2(5)6/h1-7,15-17H,8-14H2;(H,3,4)(H,5,6)
InChIKeyQGZOURFEUKMZBN-UHFFFAOYSA-N
XLogP1.36
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid (CID 2878415) is 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
The InChIKey is QGZOURFEUKMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.C2H2O4/c21-23(22,18-4-2-1-3-5-18)20-10-8-19(9-11-20)14-17-13-15-6-7-16(17)12-15;3-1(4)2(5)6/h1-7,15-17H,8-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid?
1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid has a molecular weight of 422.50 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 2878415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).