potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

C18H23KN6O2S — CID 23665360

IUPACpotassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=N/N3CCCCCC3)cc2)n1.[K+]
InChIInChI=1S/C18H23N6O2S.K/c1-14-13-15(2)20-18(19-14)22-27(25,26)17-9-7-16(8-10-17)21-23-24-11-5-3-4-6-12-24;/h7-10,13H,3-6,11-12H2,1-2H3;/q-1;+1/b23-21+;
InChIKeyZRYPVQUBQHOTMX-FKWCIMQXSA-N
MW426.59 g/mol
LogP1.37
Rot. Bonds5

About potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (PubChem CID 23665360) has the molecular formula C18H23KN6O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.

Molecular Properties

Compound Namepotassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
PubChem CID23665360
Molecular FormulaC18H23KN6O2S
Molecular Weight426.59 g/mol
Exact Mass426.12
IUPAC Namepotassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=N/N3CCCCCC3)cc2)n1.[K+]
InChIInChI=1S/C18H23N6O2S.K/c1-14-13-15(2)20-18(19-14)22-27(25,26)17-9-7-16(8-10-17)21-23-24-11-5-3-4-6-12-24;/h7-10,13H,3-6,11-12H2,1-2H3;/q-1;+1/b23-21+;
InChIKeyZRYPVQUBQHOTMX-FKWCIMQXSA-N
XLogP1.37
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylaminodiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide;rubidium(1+)
CID 23665361
CID 6330650
CID 6330650
N-(2,6-dimethylpyrimidin-4-yl)-4-(morpholin-4-yldiazenyl)benzenesulfonamide
CID 25047791
dipotassium;3-phenyl-2-[4-(piperidin-1-yldiazenyl)phenyl]sulfonylazanidylpropanoate
CID 6514282
N,N,2-trimethyl-5-(piperidin-1-yldiazenyl)benzenesulfonamide
CID 71366649
potassium 4-(morpholin-4-yldiazenyl)benzenesulfonic acid
CID 126467905
2-(2-hydroxyethylamino)ethanol;N-[4-(piperidin-1-yldiazenyl)phenyl]sulfonylacetamide
CID 17388729
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
CID 42531153
N-[4-(morpholin-4-yldiazenyl)phenyl]sulfonylethanimidate
CID 1235130
(4,6-dimethylpyrimidin-2-yl)-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]sulfonylazanide
CID 4067833
[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
CID 4574778

Frequently Asked Questions

What is the IUPAC name of potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The IUPAC name of potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (CID 23665360) is potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.
What is the SMILES notation for potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The canonical SMILES for potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=N/N3CCCCCC3)cc2)n1.[K+].
What is the InChIKey of potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The InChIKey is ZRYPVQUBQHOTMX-FKWCIMQXSA-N. The full InChI is InChI=1S/C18H23N6O2S.K/c1-14-13-15(2)20-18(19-14)22-27(25,26)17-9-7-16(8-10-17)21-23-24-11-5-3-4-6-12-24;/h7-10,13H,3-6,11-12H2,1-2H3;/q-1;+1/b23-21+;.
What are the key properties of potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide has a molecular weight of 426.59 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is sourced from PubChem (CID 23665360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).