2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium

C16H20N3O2S+ — CID 11047772

IUPAC2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium
SMILESC=CCC1=CCCCC1N(c1ccccc1[N+]#N)S(C)(=O)=O
InChIInChI=1S/C16H20N3O2S/c1-3-8-13-9-4-6-11-15(13)19(22(2,20)21)16-12-7-5-10-14(16)18-17/h3,5,7,9-10,12,15H,1,4,6,8,11H2,2H3/q+1
InChIKeyZAXSBOPYERRQKY-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.99
Rot. Bonds5

About 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium

2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium (PubChem CID 11047772) has the molecular formula C16H20N3O2S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium.

Molecular Properties

Compound Name2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium
PubChem CID11047772
Molecular FormulaC16H20N3O2S+
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium
SMILESC=CCC1=CCCCC1N(c1ccccc1[N+]#N)S(C)(=O)=O
InChIInChI=1S/C16H20N3O2S/c1-3-8-13-9-4-6-11-15(13)19(22(2,20)21)16-12-7-5-10-14(16)18-17/h3,5,7,9-10,12,15H,1,4,6,8,11H2,2H3/q+1
InChIKeyZAXSBOPYERRQKY-UHFFFAOYSA-N
XLogP3.99
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium?
The IUPAC name of 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium (CID 11047772) is 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium.
What is the SMILES notation for 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium?
The canonical SMILES for 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium is C=CCC1=CCCCC1N(c1ccccc1[N+]#N)S(C)(=O)=O.
What is the InChIKey of 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium?
The InChIKey is ZAXSBOPYERRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N3O2S/c1-3-8-13-9-4-6-11-15(13)19(22(2,20)21)16-12-7-5-10-14(16)18-17/h3,5,7,9-10,12,15H,1,4,6,8,11H2,2H3/q+1.
What are the key properties of 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium?
2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium has a molecular weight of 318.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl-(2-prop-2-enylcyclohex-2-en-1-yl)amino]benzenediazonium is sourced from PubChem (CID 11047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).