3-(2-bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide

• ChemBase ID: 162733
• Molecular Formular: C10H13BrClNO4S2
• Molecular Mass: 390.70152
• Monoisotopic Mass: 388.91578958
• SMILES: c1(cc(c(s1)S(=O)(=O)NCCCOC)C(=O)CBr)Cl
• Canonical SMILES: BrCC(=O)c1cc(sc1S(=O)(=O)NCCCOC)Cl
• InChI: InChI=1S/C10H13BrClNO4S2/c1-17-4-2-3-13-19(15,16)10-7(8(14)6-11)5-9(12)18-10/h5,13H,2-4,6H2,1H3
• InChIKey: HQCMFGKNJJPGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 3-(2-bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide
• Synonyms: 3-(2-Bromo-acetyl)-5-chloro-thiophene-2-sulfonic Acid (3-Methoxy-propyl)amide; 3-(2-Bromoacetyl)-5-chloro-N-(3-methoxypropyl)-2-thiophenesulfonamide

Database IDs

• CAS Number: 1174304-97-2
• PubChem SID: 162256868
• PubChem CID: 53434944

CALCULATED PROPERTIES

• Acid pKa: 7.4524937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8086361
• LogD (pH = 7.4): 1.5791357
• Log P: 1.8129021
• Molar Refractivity: 77.3914 cm^3
• Polarizability: 31.175549 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - B679105

Intermediate in the preparation of Brinzolamide.