4-amino-N-[3-(morpholin-4-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 249962
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCCN1CCOCC1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C13H21N3O3S/c14-12-2-4-13(5-3-12)20(17,18)15-6-1-7-16-8-10-19-11-9-16/h2-5,15H,1,6-11,14H2
• InChIKey: RSIYXJOWRJIOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[3-(morpholin-4-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[3-(morpholin-4-yl)propyl]benzenesulfonamide
• Synonyms: 4-amino-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

Database IDs

• CAS Number: 77837-45-7
• MDL Number: MFCD07330001
• PubChem SID: 164305872
• PubChem CID: 4962821

CALCULATED PROPERTIES

• Acid pKa: 10.937724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.925044
• LogD (pH = 7.4): -0.19119117
• Log P: -0.16586949
• Molar Refractivity: 79.772 cm^3
• Polarizability: 31.146793 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 50°C
• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%