N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide

• ChemBase ID: 130253
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: O=S(=O)(Nc1cc(ccc1O)C(O)CNC(C)(C)Cc1ccccc1)C
• Canonical SMILES: OC(c1ccc(c(c1)NS(=O)(=O)C)O)CNC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3
• InChIKey: XJBCFFLVLOPYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide
• IUPAC Traditional name: zinterol
• Synonyms: N-[5-[2-[(1,1-dimethyl-2-phenylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]-Methanesulfonamide Hydrochloride; MJ 9184; Zinterol hydrochloride; Zinterol hydrochloride; Zinterol

Database IDs

• CAS Number: 38241-28-0; 37000-20-7
• MDL Number: MFCD00867031
• PubChem SID: 162224533
• PubChem CID: 37990
• CHEMBL: 1243407
• Chemspider ID: 34825
• MeSH Name: Zinterol
• Wikipedia Title: Zinterol

CALCULATED PROPERTIES

• Acid pKa: 7.856915
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6814618
• LogD (pH = 7.4): 0.707841
• Log P: 0.9850197
• Molar Refractivity: 102.3572 cm^3
• Polarizability: 40.78793 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H26N2O4S·HCl

DETAILS

Sigma Aldrich - Z4402

Biochem/physiol Actions
Zinterol Hydrochloride is a β2 adrenergic receptor selective agonist.