3-amino-N,N-diethyl-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 57882
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: c1(c(cc(cc1)S(=O)(=O)N(CC)CC)N)OC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)OC)CC
• InChI: InChI=1S/C11H18N2O3S/c1-4-13(5-2)17(14,15)9-6-7-11(16-3)10(12)8-9/h6-8H,4-5,12H2,1-3H3
• InChIKey: WBGVVXSCGNGJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-methoxybenzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-methoxybenzenesulfonamide; N'-DIETHYL-3-AMINO-4-METHOXYBENEZENESULFONAMIDE; Azoic Diazo No. 42; Fast Red ITR

Database IDs

• CAS Number: 97-35-8
• EC Number: 202-575-5
• MDL Number: MFCD00009045
• PubChem SID: 24852003; 162062645
• PubChem CID: 66804
• Color Index Number: 37150

CALCULATED PROPERTIES

• Acid pKa: 19.960814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75325036
• LogD (pH = 7.4): 0.7536424
• Log P: 0.7536474
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 26.652807 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)
• Absorption Wavelength: λmax 226 nm

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C11H18N2O3S

DETAILS

MP Biomedicals - 05209081

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 201286

Packaging
100 g in glass bottle