1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine

C18H23N3O4S — CID 2902507

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2
InChIKeyITGRDWINOVHPEM-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.11
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 2902507) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID2902507
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2
InChIKeyITGRDWINOVHPEM-UHFFFAOYSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine (CID 2902507) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is ITGRDWINOVHPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 377.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2902507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).