4-amino-N-(1-methoxypropan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 236262
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S(=O)(=O)(NC(COC)C)c1ccc(N)cc1
• Canonical SMILES: COCC(NS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H16N2O3S/c1-8(7-15-2)12-16(13,14)10-5-3-9(11)4-6-10/h3-6,8,12H,7,11H2,1-2H3
• InChIKey: ZROIZBDHDPRHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1-methoxypropan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(1-methoxypropan-2-yl)benzenesulfonamide
• Synonyms: 4-amino-N-(2-methoxy-1-methylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD06358000
• PubChem SID: 164292172
• PubChem CID: 5019568

CALCULATED PROPERTIES

• Acid pKa: 10.921169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34334338
• LogD (pH = 7.4): 0.3435068
• Log P: 0.3436262
• Molar Refractivity: 63.2753 cm^3
• Polarizability: 24.83451 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%