N-benzyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide

• ChemBase ID: 137909
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)N=O
• Canonical SMILES: O=NN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O3S/c1-12-7-9-14(10-8-12)20(18,19)16(15-17)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: ZXELPGWSCCGNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide
• IUPAC Traditional name: N-benzyl-4-methyl-N'-oxobenzenesulfonohydrazide
• Synonyms: N-Benzyl-N-nitroso-p-toluenesulfonamide; N-苄基-N-亚硝基对甲苯磺酰胺

Database IDs

• CAS Number: 33528-13-1
• MDL Number: MFCD00216617
• PubChem SID: 162232170; 24867244
• PubChem CID: 4118076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6510055
• LogD (pH = 7.4): 3.6510055
• Log P: 3.6510055
• Molar Refractivity: 78.1235 cm^3
• Polarizability: 29.852951 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4SO2N(CH2C6H5)NO