3-amino-4-[(2-methoxyethyl)amino]-N-methylbenzene-1-sulfonamide

• ChemBase ID: 238374
• Molecular Formular: C10H17N3O3S
• Molecular Mass: 259.32528
• Monoisotopic Mass: 259.09906242
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCOC)N)NC
• Canonical SMILES: COCCNc1ccc(cc1N)S(=O)(=O)NC
• InChI: InChI=1S/C10H17N3O3S/c1-12-17(14,15)8-3-4-10(9(11)7-8)13-5-6-16-2/h3-4,7,12-13H,5-6,11H2,1-2H3
• InChIKey: ONGGAOXTMCAIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(2-methoxyethyl)amino]-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-[(2-methoxyethyl)amino]-N-methylbenzenesulfonamide
• Synonyms: 3-amino-4-[(2-methoxyethyl)amino]-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12412154
• PubChem SID: 164294284
• PubChem CID: 43449117

CALCULATED PROPERTIES

• Acid pKa: 10.979238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6008567
• LogD (pH = 7.4): -0.6002807
• Log P: -0.6001707
• Molar Refractivity: 69.0503 cm^3
• Polarizability: 25.993528 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%