2-bromo-N-(4-chloro-3-{[(3R)-1-methylpyrrolidin-3-yl]oxy}phenyl)-4,5-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 154729
• Molecular Formular: C19H22BrClN2O5S
• Molecular Mass: 505.81038
• Monoisotopic Mass: 504.01213249
• SMILES: CN1CC[C@H](C1)Oc1cc(ccc1Cl)NS(=O)(=O)c1cc(c(cc1Br)OC)OC
• Canonical SMILES: COc1cc(c(cc1OC)Br)S(=O)(=O)Nc1ccc(c(c1)O[C@@H]1CCN(C1)C)Cl
• InChI: InChI=1S/C19H22BrClN2O5S/c1-23-7-6-13(11-23)28-16-8-12(4-5-15(16)21)22-29(24,25)19-10-18(27-3)17(26-2)9-14(19)20/h4-5,8-10,13,22H,6-7,11H2,1-3H3/t13-/m1/s1
• InChIKey: KQCZCINJGIRLCD-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-chloro-3-{[(3R)-1-methylpyrrolidin-3-yl]oxy}phenyl)-4,5-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(4-chloro-3-{[(3R)-1-methylpyrrolidin-3-yl]oxy}phenyl)-4,5-dimethoxybenzenesulfonamide
• Synonyms: 2-Bromo-N-[4-chloro-3-[[(3R)-1-methyl-3-pyrrolidinyl]oxy]phenyl]-4,5-dimethoxy-benzenesulfonamide; SB-657510; SB 657510

Database IDs

• CAS Number: 474960-44-6
• PubChem SID: 162248867
• PubChem CID: 11272107

CALCULATED PROPERTIES

• Acid pKa: 7.0909033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1946414
• LogD (pH = 7.4): 2.567653
• Log P: 2.4263084
• Molar Refractivity: 115.2931 cm^3
• Polarizability: 45.72135 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥30 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H22BrClN2O5S

DETAILS

Sigma Aldrich - S7326

Biochem/physiol Actions
SB-657510 is a selective urotensin-II (UT) receptor antagonist. Human urotensin-II (hU-II) is proposed to play a significant role in cardiorenal and metabolic disease states, including heart failure, atherosclerosis, hypertension.