2-amino-N-ethyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 139181
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccccc1N
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1N)c1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c1-2-16(12-8-4-3-5-9-12)19(17,18)14-11-7-6-10-13(14)15/h3-11H,2,15H2,1H3
• InChIKey: OXZNTECZWGFYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-ethyl-N-phenylbenzenesulfonamide
• Synonyms: 2-Aminobenzene-N-ethyl-N-phenyl sulfonamide; 2-Amino-N-ethyl-N-phenylbenzenesulfonamide; 2-氨基-N-乙基苯基苯磺酰胺; 2-氨基-N-乙基-N-苯基苯磺酰胺

Database IDs

• CAS Number: 81-10-7
• EC Number: 201-324-7
• MDL Number: MFCD00025186
• PubChem SID: 162233429; 24880063
• PubChem CID: 66472

CALCULATED PROPERTIES

• Acid pKa: 17.578815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2124336
• LogD (pH = 7.4): 2.2124686
• Log P: 2.212469
• Molar Refractivity: 77.2359 cm^3
• Polarizability: 30.009348 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: NH2C6H4SO2N(CH2CH3)C6H5