2-(4-bromobenzenesulfonyl)-2-methylpropan-1-amine

• ChemBase ID: 276676
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: S(=O)(=O)(C(CN)(C)C)c1ccc(cc1)Br
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H14BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,7,12H2,1-2H3
• InChIKey: UXUZHVXQPDLFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(4-bromobenzenesulfonyl)-2-methylpropan-1-amine
• Synonyms: 2-[(4-bromobenzene)sulfonyl]-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD16040174
• PubChem SID: 164332586
• PubChem CID: 47003537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65892553
• LogD (pH = 7.4): 0.9946269
• Log P: 1.9390426
• Molar Refractivity: 64.4422 cm^3
• Polarizability: 26.17052 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%