potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate

C12H17KN4O3S — CID 56642968

IUPACpotassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate
SMILESCCC/C([O-])=N\S(=O)(=O)c1ccc(/N=N/N(C)C)cc1.[K+]
InChIInChI=1S/C12H18N4O3S.K/c1-4-5-12(17)14-20(18,19)11-8-6-10(7-9-11)13-15-16(2)3;/h6-9H,4-5H2,1-3H3,(H,14,17);/q;+1/p-1/b15-13+;
InChIKeyHPLXIKKNZAPAJN-GVYCEHEKSA-M
MW336.46 g/mol
LogP-1.50
Rot. Bonds6

About potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate

potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate (PubChem CID 56642968) has the molecular formula C12H17KN4O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate.

Molecular Properties

Compound Namepotassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate
PubChem CID56642968
Molecular FormulaC12H17KN4O3S
Molecular Weight336.46 g/mol
Exact Mass336.07
IUPAC Namepotassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate
SMILESCCC/C([O-])=N\S(=O)(=O)c1ccc(/N=N/N(C)C)cc1.[K+]
InChIInChI=1S/C12H18N4O3S.K/c1-4-5-12(17)14-20(18,19)11-8-6-10(7-9-11)13-15-16(2)3;/h6-9H,4-5H2,1-3H3,(H,14,17);/q;+1/p-1/b15-13+;
InChIKeyHPLXIKKNZAPAJN-GVYCEHEKSA-M
XLogP-1.50
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylaminodiazenyl)phenyl]sulfonylethanimidate
CID 3376884
potassium (1E)-N-[4-(diethylaminodiazenyl)phenyl]sulfonylethanimidate
CID 23717064
N-[4-(dimethylaminodiazenyl)phenyl]sulfonyldecanamide
CID 3112790
potassium N-[4-(dimethylaminodiazenyl)phenyl]sulfonyladamantane-1-carboxamide
CID 126468671
4-(dimethylaminodiazenyl)aniline
CID 71404531
[4-(dimethylaminodiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide;rubidium(1+)
CID 23665361
potassium 2-(dimethylaminodiazenyl)benzoate
CID 24835169
lithium;sodium;(1Z)-N-(benzenesulfonyl)propanimidate
CID 15967997
N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate
CID 4123143
N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
CID 58868741
N,N-diethyl-N'-(4-methylphenyl)sulfonyldodecanimidamide
CID 14580436

Frequently Asked Questions

What is the IUPAC name of potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate?
The IUPAC name of potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate (CID 56642968) is potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate.
What is the SMILES notation for potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate?
The canonical SMILES for potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate is CCC/C([O-])=N\S(=O)(=O)c1ccc(/N=N/N(C)C)cc1.[K+].
What is the InChIKey of potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate?
The InChIKey is HPLXIKKNZAPAJN-GVYCEHEKSA-M. The full InChI is InChI=1S/C12H18N4O3S.K/c1-4-5-12(17)14-20(18,19)11-8-6-10(7-9-11)13-15-16(2)3;/h6-9H,4-5H2,1-3H3,(H,14,17);/q;+1/p-1/b15-13+;.
What are the key properties of potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate?
potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate has a molecular weight of 336.46 g/mol, XLogP of -1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (1E)-N-[4-(dimethylaminodiazenyl)phenyl]sulfonylbutanimidate is sourced from PubChem (CID 56642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).