4-[4-(4-bromo-1H-pyrazol-1-yl)benzenesulfonyl]morpholine

• ChemBase ID: 292020
• Molecular Formular: C13H14BrN3O3S
• Molecular Mass: 372.23756
• Monoisotopic Mass: 370.99392432
• SMILES: O=S(=O)(N1CCOCC1)c1ccc(n2ncc(Br)c2)cc1
• Canonical SMILES: Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H14BrN3O3S/c14-11-9-15-17(10-11)12-1-3-13(4-2-12)21(18,19)16-5-7-20-8-6-16/h1-4,9-10H,5-8H2
• InChIKey: HDNURTZHMMVQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-bromo-1H-pyrazol-1-yl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[4-(4-bromopyrazol-1-yl)benzenesulfonyl]morpholine
• Synonyms: 4-((4-(4-Bromo-1H-pyrazol-1-yl)phenyl)sulfonyl)morpholine

Database IDs

• CAS Number: 1187385-89-2
• MDL Number: MFCD12913971
• PubChem SID: 180677551
• PubChem CID: 46738945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6626896
• LogD (pH = 7.4): 1.6626992
• Log P: 1.6626993
• Molar Refractivity: 83.0683 cm^3
• Polarizability: 32.907074 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%