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

• ChemBase ID: 229450
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H15N3O3S/c11-9-2-1-8(7-10(9)12)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6,11-12H2
• InChIKey: ZYTBMQIKJPRMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: 4-(Morpholine-4-sulfonyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD02700625
• PubChem SID: 164285360
• PubChem CID: 3853961

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85011274
• LogD (pH = 7.4): -0.8497285
• Log P: -0.84972364
• Molar Refractivity: 66.4846 cm^3
• Polarizability: 25.281775 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%