cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium

C14H16N4O4S — CID 173312760

IUPACcyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium
SMILESN#C/[N+]([O-])=N/c1ccc(S(=O)(=O)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C14H16N4O4S/c15-10-18(20)16-12-6-8-13(9-7-12)23(21,22)17-14(19)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,19)/b18-16-
InChIKeyPJYBBNLMNNXGPR-VLGSPTGOSA-N
MW336.37 g/mol
LogP2.15
Rot. Bonds4

About cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium

cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium (PubChem CID 173312760) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium.

Molecular Properties

Compound Namecyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium
PubChem CID173312760
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Namecyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium
SMILESN#C/[N+]([O-])=N/c1ccc(S(=O)(=O)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C14H16N4O4S/c15-10-18(20)16-12-6-8-13(9-7-12)23(21,22)17-14(19)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,19)/b18-16-
InChIKeyPJYBBNLMNNXGPR-VLGSPTGOSA-N
XLogP2.15
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium?
The IUPAC name of cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium (CID 173312760) is cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium.
What is the SMILES notation for cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium?
The canonical SMILES for cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium is N#C/[N+]([O-])=N/c1ccc(S(=O)(=O)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium?
The InChIKey is PJYBBNLMNNXGPR-VLGSPTGOSA-N. The full InChI is InChI=1S/C14H16N4O4S/c15-10-18(20)16-12-6-8-13(9-7-12)23(21,22)17-14(19)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,19)/b18-16-.
What are the key properties of cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium?
cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium has a molecular weight of 336.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[4-(cyclohexanecarbonylsulfamoyl)phenyl]imino-oxidoazanium is sourced from PubChem (CID 173312760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).