4-{2-[(methylamino)methyl]phenoxy}benzene-1-sulfonamide

• ChemBase ID: 297719
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: CNCc1ccccc1Oc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: CNCc1ccccc1Oc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N2O3S/c1-16-10-11-4-2-3-5-14(11)19-12-6-8-13(9-7-12)20(15,17)18/h2-9,16H,10H2,1H3,(H2,15,17,18)
• InChIKey: AFXXBAMJRRMZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(methylamino)methyl]phenoxy}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(methylamino)methyl]phenoxy}benzenesulfonamide
• Synonyms: 4-[2-(Methylaminomethyl)phenoxy]benzenesulfonamide; 4-[2-(甲基氨基甲基)苯氧基] 苯磺酰胺

Database IDs

• CAS Number: 902836-97-9
• MDL Number: MFCD08061109
• PubChem SID: 180683250
• PubChem CID: 24208872

CALCULATED PROPERTIES

• Acid pKa: 10.424068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4759421
• LogD (pH = 7.4): -0.15956812
• Log P: 1.4479922
• Molar Refractivity: 77.7047 cm^3
• Polarizability: 31.13214 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A