3-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride

• ChemBase ID: 277870
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: S(=O)(=O)(c1cc2c(CCN(C(=O)C(C)C)CC2)cc1)Cl
• Canonical SMILES: O=C(N1CCc2c(CC1)ccc(c2)S(=O)(=O)Cl)C(C)C
• InChI: InChI=1S/C14H18ClNO3S/c1-10(2)14(17)16-7-5-11-3-4-13(20(15,18)19)9-12(11)6-8-16/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: ODEDNXSMUHJTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride
• IUPAC Traditional name: 3-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonyl chloride
• Synonyms: 3-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686553
• PubChem SID: 164333780
• PubChem CID: 54594777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6599107
• LogD (pH = 7.4): 2.6599119
• Log P: 2.6599119
• Molar Refractivity: 80.3321 cm^3
• Polarizability: 31.598942 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.084

Product Information

• Purity: 95%