N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one

C14H15N3O4S — CID 174921583

IUPACN-diazobenzenesulfonamide;prop-1-ene;pyran-2-one
SMILESC=CC.O=c1cccco1.[N-]=[N+]=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C6H5N3O2S.C5H4O2.C3H6/c7-8-9-12(10,11)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-3-2/h1-5H;1-4H;3H,1H2,2H3
InChIKeyAATZZTDKCBUJIW-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.52
Rot. Bonds2

About N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one

N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one (PubChem CID 174921583) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one.

Molecular Properties

Compound NameN-diazobenzenesulfonamide;prop-1-ene;pyran-2-one
PubChem CID174921583
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-diazobenzenesulfonamide;prop-1-ene;pyran-2-one
SMILESC=CC.O=c1cccco1.[N-]=[N+]=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C6H5N3O2S.C5H4O2.C3H6/c7-8-9-12(10,11)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-3-2/h1-5H;1-4H;3H,1H2,2H3
InChIKeyAATZZTDKCBUJIW-UHFFFAOYSA-N
XLogP3.52
TPSA113.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one?
The IUPAC name of N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one (CID 174921583) is N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one.
What is the SMILES notation for N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one?
The canonical SMILES for N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one is C=CC.O=c1cccco1.[N-]=[N+]=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one?
The InChIKey is AATZZTDKCBUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S.C5H4O2.C3H6/c7-8-9-12(10,11)6-4-2-1-3-5-6;6-5-3-1-2-4-7-5;1-3-2/h1-5H;1-4H;3H,1H2,2H3.
What are the key properties of N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one?
N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one has a molecular weight of 321.36 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazobenzenesulfonamide;prop-1-ene;pyran-2-one is sourced from PubChem (CID 174921583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).