5-[(2R)-2-aminopropyl]-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 68099
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: c1(c(ccc(c1)C[C@@H](C)N)OC)S(=O)(=O)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)C[C@H](N)C
• InChI: InChI=1S/C10H16N2O3S/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14)/t7-/m1/s1
• InChIKey: IORITYIZDHJCGT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-aminopropyl]-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-[(2R)-2-aminopropyl]-2-methoxybenzenesulfonamide
• Synonyms: R-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide

Database IDs

• CAS Number: 112101-81-2
• MDL Number: MFCD07782137
• PubChem SID: 162033831
• PubChem CID: 10060387

CALCULATED PROPERTIES

• Acid pKa: 9.508388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.761494
• LogD (pH = 7.4): -2.1244907
• Log P: -0.34571606
• Molar Refractivity: 62.3263 cm^3
• Polarizability: 25.117987 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%