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

• ChemBase ID: 249949
• Molecular Formular: C13H20ClN3O3S
• Molecular Mass: 333.8342
• Monoisotopic Mass: 333.0913902
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C13H20ClN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
• InChIKey: SLQVIBJBYCLUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330153
• PubChem SID: 164305859
• PubChem CID: 4962807

CALCULATED PROPERTIES

• Acid pKa: 9.704503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29466292
• LogD (pH = 7.4): 0.41280454
• Log P: 0.43817517
• Molar Refractivity: 84.5768 cm^3
• Polarizability: 33.07104 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%