5-amino-2-methoxy-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 242760
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)N(C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C9H14N2O3S/c1-11(2)15(12,13)9-6-7(10)4-5-8(9)14-3/h4-6H,10H2,1-3H3
• InChIKey: DYLCFQPSHBRELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methoxy-N,N-dimethylbenzenesulfonamide
• Synonyms: 5-amino-2-methoxy-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 851175-92-3
• MDL Number: MFCD00025827
• PubChem SID: 164298670
• PubChem CID: 4961680

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.037696883
• LogD (pH = 7.4): 0.040002026
• Log P: 0.040031496
• Molar Refractivity: 59.1729 cm^3
• Polarizability: 22.990314 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%; 95+%