2-amino-N-(quinolin-8-yl)benzene-1-sulfonamide

• ChemBase ID: 153865
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1ccc(c(c1)N)S(=O)(=O)Nc1cccc2c1nccc2
• Canonical SMILES: Nc1ccccc1S(=O)(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C15H13N3O2S/c16-12-7-1-2-9-14(12)21(19,20)18-13-8-3-5-11-6-4-10-17-15(11)13/h1-10,18H,16H2
• InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(quinolin-8-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-(quinolin-8-yl)benzenesulfonamide
• Synonyms: QBS; 2-Amino-N-quinolin-8-yl-benzenesulfonamide

Database IDs

• CAS Number: 16082-64-7
• MDL Number: MFCD00168987
• PubChem SID: 24724388; 162248004
• PubChem CID: 1070159

CALCULATED PROPERTIES

• Acid pKa: 6.9741254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7691346
• LogD (pH = 7.4): 1.3393558
• Log P: 1.7896398
• Molar Refractivity: 81.5119 cm^3
• Polarizability: 32.944668 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL; H2O: insoluble
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H13N3O2S

DETAILS

Sigma Aldrich - A3105

Biochem/physiol Actions
Inhibitor of cell cycle at G2 phase; apoptosis inducer.