3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide

• ChemBase ID: 153292
• Molecular Formular: C19H21BrN2O3S
• Molecular Mass: 437.35064
• Monoisotopic Mass: 436.04562554
• SMILES: c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)Nc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
• InChIKey: IYAYHZZWYNXHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide
• Synonyms: 3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide; AK-7

Database IDs

• CAS Number: 420831-40-9
• MDL Number: MFCD03140195
• PubChem SID: 162247431
• PubChem CID: 1328033

CALCULATED PROPERTIES

• Acid pKa: 11.202479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1822
• LogD (pH = 7.4): 4.182136
• Log P: 4.182201
• Molar Refractivity: 107.9086 cm^3
• Polarizability: 41.31177 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: white to tan powder
• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.91

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C19H21BrN2O3S

DETAILS

Sigma Aldrich - SML0152

Biochem/physiol Actions
AK-7 is a brain penetrant selective SIRT2 inhibitor. No inhibition of SIRT1 or SIRT3 detected.
Selective SIRT2 Inhibitor