4-(4-bromo-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 290960
• Molecular Formular: C14H12BrN3O3S
• Molecular Mass: 382.23238
• Monoisotopic Mass: 380.97827426
• SMILES: O=S(=O)(c1ccc(n2ncc(Br)c2)cc1)NCc1ccco1
• Canonical SMILES: Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C14H12BrN3O3S/c15-11-8-16-18(10-11)12-3-5-14(6-4-12)22(19,20)17-9-13-2-1-7-21-13/h1-8,10,17H,9H2
• InChIKey: BYVLTOZSKNDWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-bromopyrazol-1-yl)-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-(4-Bromo-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)benzenesulfonamide

Database IDs

• CAS Number: 1199773-46-0
• PubChem SID: 180676491
• PubChem CID: 53216989

CALCULATED PROPERTIES

• Acid pKa: 10.648051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.442231
• LogD (pH = 7.4): 2.4420261
• Log P: 2.4422436
• Molar Refractivity: 86.1006 cm^3
• Polarizability: 33.858498 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%