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

• ChemBase ID: 240191
• Molecular Formular: C9H15N3O3S
• Molecular Mass: 245.2987
• Monoisotopic Mass: 245.08341236
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCOC)N)N
• Canonical SMILES: COCCNc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C9H15N3O3S/c1-15-5-4-12-9-3-2-7(6-8(9)10)16(11,13)14/h2-3,6,12H,4-5,10H2,1H3,(H2,11,13,14)
• InChIKey: WJGQHHBNHLGAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(2-methoxyethyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-[(2-methoxyethyl)amino]benzenesulfonamide
• Synonyms: 3-amino-4-[(2-methoxyethyl)amino]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11206640
• PubChem SID: 164296101
• PubChem CID: 43153417

CALCULATED PROPERTIES

• Acid pKa: 11.021131
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.824541
• LogD (pH = 7.4): -0.82394755
• Log P: -0.82384676
• Molar Refractivity: 64.1536 cm^3
• Polarizability: 24.165 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.941

Product Information

• Purity: 95%