2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium

C15H20N3O3S+ — CID 164665585

IUPAC2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium
SMILESCS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCO
InChIInChI=1S/C15H20N3O3S/c1-22(20,21)18(15-9-5-3-7-13(15)17-16)14-8-4-2-6-12(14)10-11-19/h3,5-7,9,14,19H,2,4,8,10-11H2,1H3/q+1
InChIKeyUQINGBDHRIIYTG-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.80
Rot. Bonds5

About 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium

2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium (PubChem CID 164665585) has the molecular formula C15H20N3O3S+ and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium
PubChem CID164665585
Molecular FormulaC15H20N3O3S+
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium
SMILESCS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCO
InChIInChI=1S/C15H20N3O3S/c1-22(20,21)18(15-9-5-3-7-13(15)17-16)14-8-4-2-6-12(14)10-11-19/h3,5-7,9,14,19H,2,4,8,10-11H2,1H3/q+1
InChIKeyUQINGBDHRIIYTG-UHFFFAOYSA-N
XLogP2.80
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium?
The IUPAC name of 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium (CID 164665585) is 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium.
What is the SMILES notation for 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium?
The canonical SMILES for 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium is CS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCO.
What is the InChIKey of 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium?
The InChIKey is UQINGBDHRIIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O3S/c1-22(20,21)18(15-9-5-3-7-13(15)17-16)14-8-4-2-6-12(14)10-11-19/h3,5-7,9,14,19H,2,4,8,10-11H2,1H3/q+1.
What are the key properties of 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium?
2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium has a molecular weight of 322.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethyl)cyclohex-2-en-1-yl]-methylsulfonylamino]benzenediazonium is sourced from PubChem (CID 164665585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).