1-N-ethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine

• ChemBase ID: 232543
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)NCC)N
• Canonical SMILES: CCNc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H19N3O3S/c1-2-14-12-4-3-10(9-11(12)13)19(16,17)15-5-7-18-8-6-15/h3-4,9,14H,2,5-8,13H2,1H3
• InChIKey: DGQWBLSNJWYMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-ethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: N-[2-amino-4-(morpholin-4-ylsulfonyl)phenyl]-N-ethylamine

Database IDs

• MDL Number: MFCD04617225
• PubChem SID: 164288453
• PubChem CID: 3867121

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19371171
• LogD (pH = 7.4): -0.19124317
• Log P: -0.19121161
• Molar Refractivity: 76.7266 cm^3
• Polarizability: 28.940216 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%