2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium

C21H20N3O3S2+ — CID 59109736

IUPAC2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium
SMILESCc1ccc(S(=O)(=O)ONc2ccccc2Sc2cc(C)c([N+]#N)cc2C)cc1
InChIInChI=1S/C21H20N3O3S2/c1-14-8-10-17(11-9-14)29(25,26)27-24-18-6-4-5-7-20(18)28-21-13-15(2)19(23-22)12-16(21)3/h4-13,24H,1-3H3/q+1
InChIKeyUOLOSBDYGCOKNM-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.98
Rot. Bonds6

About 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium

2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium (PubChem CID 59109736) has the molecular formula C21H20N3O3S2+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium.

Molecular Properties

Compound Name2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium
PubChem CID59109736
Molecular FormulaC21H20N3O3S2+
Molecular Weight426.54 g/mol
Exact Mass426.09
IUPAC Name2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium
SMILESCc1ccc(S(=O)(=O)ONc2ccccc2Sc2cc(C)c([N+]#N)cc2C)cc1
InChIInChI=1S/C21H20N3O3S2/c1-14-8-10-17(11-9-14)29(25,26)27-24-18-6-4-5-7-20(18)28-21-13-15(2)19(23-22)12-16(21)3/h4-13,24H,1-3H3/q+1
InChIKeyUOLOSBDYGCOKNM-UHFFFAOYSA-N
XLogP5.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_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 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium?
The IUPAC name of 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium (CID 59109736) is 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium.
What is the SMILES notation for 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium?
The canonical SMILES for 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium is Cc1ccc(S(=O)(=O)ONc2ccccc2Sc2cc(C)c([N+]#N)cc2C)cc1.
What is the InChIKey of 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium?
The InChIKey is UOLOSBDYGCOKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N3O3S2/c1-14-8-10-17(11-9-14)29(25,26)27-24-18-6-4-5-7-20(18)28-21-13-15(2)19(23-22)12-16(21)3/h4-13,24H,1-3H3/q+1.
What are the key properties of 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium?
2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium has a molecular weight of 426.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxyamino]phenyl]sulfanylbenzenediazonium is sourced from PubChem (CID 59109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).