3-amino-N,N-diethyl-4-(morpholin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 229603
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N1CCOCC1)CC
• InChI: InChI=1S/C14H23N3O3S/c1-3-17(4-2)21(18,19)12-5-6-14(13(15)11-12)16-7-9-20-10-8-16/h5-6,11H,3-4,7-10,15H2,1-2H3
• InChIKey: IBOWQDDJQHTVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(morpholin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(morpholin-4-yl)benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-morpholin-4-yl-benzenesulfonamide

Database IDs

• CAS Number: 22745-68-2
• MDL Number: MFCD02706600
• PubChem SID: 164285513
• PubChem CID: 3695950

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80069655
• LogD (pH = 7.4): 0.80086
• Log P: 0.8008621
• Molar Refractivity: 85.71 cm^3
• Polarizability: 32.60511 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%