2-(3-bromophenoxy)-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 232511
• Molecular Formular: C16H17BrN2O4S
• Molecular Mass: 413.28618
• Monoisotopic Mass: 412.00924003
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(Oc2cc(Br)ccc2)cc1)N
• Canonical SMILES: Brc1cccc(c1)Oc1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H17BrN2O4S/c17-12-2-1-3-13(10-12)23-16-5-4-14(11-15(16)18)24(20,21)19-6-8-22-9-7-19/h1-5,10-11H,6-9,18H2
• InChIKey: WCXJDCNXZFWZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-(3-bromophenoxy)-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-(3-bromophenoxy)-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04614729
• PubChem SID: 164288421
• PubChem CID: 3368163

CALCULATED PROPERTIES

• Acid pKa: 18.521282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2482255
• LogD (pH = 7.4): 2.248242
• Log P: 2.2482421
• Molar Refractivity: 95.6478 cm^3
• Polarizability: 37.27325 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.697

Product Information

• Purity: 95%