N-(3-amino-4-fluorophenyl)-3-hydroxypropane-1-sulfonamide

• ChemBase ID: 260505
• Molecular Formular: C9H13FN2O3S
• Molecular Mass: 248.2745232
• Monoisotopic Mass: 248.06309151
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)F)N)CCCO
• Canonical SMILES: OCCCS(=O)(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C9H13FN2O3S/c10-8-3-2-7(6-9(8)11)12-16(14,15)5-1-4-13/h2-3,6,12-13H,1,4-5,11H2
• InChIKey: ABQSLFFTQUWEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-3-hydroxypropane-1-sulfonamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-3-hydroxypropane-1-sulfonamide
• Synonyms: N-(3-amino-4-fluorophenyl)-3-hydroxypropane-1-sulfonamide

Database IDs

• MDL Number: MFCD12197226
• PubChem SID: 164316415
• PubChem CID: 45791607

CALCULATED PROPERTIES

• Acid pKa: 10.138909
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8181357
• LogD (pH = 7.4): -0.81849754
• Log P: -0.81779206
• Molar Refractivity: 58.9395 cm^3
• Polarizability: 22.736265 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.131

Product Information

• Purity: 95%