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

C19H26N2O2S — CID 2881348

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C19H26N2O2S/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16/h2-7,16-18H,8-14H2,1H3
InChIKeyBYZIUDKSAIYKBZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.51
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 2881348) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID2881348
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1
InChIInChI=1S/C19H26N2O2S/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16/h2-7,16-18H,8-14H2,1H3
InChIKeyBYZIUDKSAIYKBZ-UHFFFAOYSA-N
XLogP2.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 2881348) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is BYZIUDKSAIYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-15-2-6-19(7-3-15)24(22,23)21-10-8-20(9-11-21)14-18-13-16-4-5-17(18)12-16/h2-7,16-18H,8-14H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 346.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2881348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).