N-diazo-3-isocyanatobenzenesulfonamide

C7H4N4O3S — CID 23454245

IUPACN-diazo-3-isocyanatobenzenesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C7H4N4O3S/c8-10-11-15(13,14)7-3-1-2-6(4-7)9-5-12/h1-4H
InChIKeyNSKZSWLUHSSGCF-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.65
Rot. Bonds3

About N-diazo-3-isocyanatobenzenesulfonamide

N-diazo-3-isocyanatobenzenesulfonamide (PubChem CID 23454245) has the molecular formula C7H4N4O3S and a molecular weight of 224.20 g/mol. Its IUPAC name is N-diazo-3-isocyanatobenzenesulfonamide.

Molecular Properties

Compound NameN-diazo-3-isocyanatobenzenesulfonamide
PubChem CID23454245
Molecular FormulaC7H4N4O3S
Molecular Weight224.20 g/mol
Exact Mass224.00
IUPAC NameN-diazo-3-isocyanatobenzenesulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1cccc(N=C=O)c1
InChIInChI=1S/C7H4N4O3S/c8-10-11-15(13,14)7-3-1-2-6(4-7)9-5-12/h1-4H
InChIKeyNSKZSWLUHSSGCF-UHFFFAOYSA-N
XLogP1.65
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-diazo-3-isocyanatobenzenesulfonamide?
The IUPAC name of N-diazo-3-isocyanatobenzenesulfonamide (CID 23454245) is N-diazo-3-isocyanatobenzenesulfonamide.
What is the SMILES notation for N-diazo-3-isocyanatobenzenesulfonamide?
The canonical SMILES for N-diazo-3-isocyanatobenzenesulfonamide is [N-]=[N+]=NS(=O)(=O)c1cccc(N=C=O)c1.
What is the InChIKey of N-diazo-3-isocyanatobenzenesulfonamide?
The InChIKey is NSKZSWLUHSSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O3S/c8-10-11-15(13,14)7-3-1-2-6(4-7)9-5-12/h1-4H.
What are the key properties of N-diazo-3-isocyanatobenzenesulfonamide?
N-diazo-3-isocyanatobenzenesulfonamide has a molecular weight of 224.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-3-isocyanatobenzenesulfonamide is sourced from PubChem (CID 23454245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).