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

• ChemBase ID: 229602
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)N(CC)CC)N
• Canonical SMILES: CCN(c1ccc(cc1N)S(=O)(=O)N1CCOCC1)CC
• InChI: InChI=1S/C14H23N3O3S/c1-3-16(4-2)14-6-5-12(11-13(14)15)21(18,19)17-7-9-20-10-8-17/h5-6,11H,3-4,7-10,15H2,1-2H3
• InChIKey: DPFROBVHIHKJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: N*1*,N*1*-Diethyl-4-(morpholine-4-sulfonyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD02706597
• PubChem SID: 164285512
• PubChem CID: 3764107

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7996036
• LogD (pH = 7.4): 0.8008462
• Log P: 0.8008621
• Molar Refractivity: 85.71 cm^3
• Polarizability: 32.60528 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%