2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium

C12H16N3O2S+ — CID 15474171

IUPAC2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium
SMILESCC(C)=CCN(c1ccccc1[N+]#N)S(C)(=O)=O
InChIInChI=1S/C12H16N3O2S/c1-10(2)8-9-15(18(3,16)17)12-7-5-4-6-11(12)14-13/h4-8H,9H2,1-3H3/q+1
InChIKeyHQGVDRGGNJYJJO-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium

2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium (PubChem CID 15474171) has the molecular formula C12H16N3O2S+ and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium.

Molecular Properties

Compound Name2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium
PubChem CID15474171
Molecular FormulaC12H16N3O2S+
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium
SMILESCC(C)=CCN(c1ccccc1[N+]#N)S(C)(=O)=O
InChIInChI=1S/C12H16N3O2S/c1-10(2)8-9-15(18(3,16)17)12-7-5-4-6-11(12)14-13/h4-8H,9H2,1-3H3/q+1
InChIKeyHQGVDRGGNJYJJO-UHFFFAOYSA-N
XLogP2.90
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.90
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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Related Compounds

2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium
CID 11068999
2-[[(E)-6-hydroxyhex-2-enyl]-methylsulfonylamino]benzenediazonium tetrafluoroborate
CID 11068998
2-(diethylamino)benzenediazonium
CID 21446526
N-(2-iodophenyl)-N-prop-2-enylmethanesulfonamide
CID 11325190
zinc;2-(diethylamino)benzenediazonium;trichloride
CID 21446527
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
N-(2-iodophenyl)-N-(3-methylbut-3-enyl)methanesulfonamide
CID 46176793
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
N-(2-aminophenyl)-N-[(Z)-4-phenylsulfanylbut-2-enyl]methanesulfonamide
CID 11291006
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium?
The IUPAC name of 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium (CID 15474171) is 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium.
What is the SMILES notation for 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium?
The canonical SMILES for 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium is CC(C)=CCN(c1ccccc1[N+]#N)S(C)(=O)=O.
What is the InChIKey of 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium?
The InChIKey is HQGVDRGGNJYJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O2S/c1-10(2)8-9-15(18(3,16)17)12-7-5-4-6-11(12)14-13/h4-8H,9H2,1-3H3/q+1.
What are the key properties of 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium?
2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium has a molecular weight of 266.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbut-2-enyl(methylsulfonyl)amino]benzenediazonium is sourced from PubChem (CID 15474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).