3-carbamoyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride

• ChemBase ID: 277868
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: S(=O)(=O)(c1cc2c(CCN(C(=O)N)CC2)cc1)Cl
• Canonical SMILES: NC(=O)N1CCc2c(CC1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClN2O3S/c12-18(16,17)10-2-1-8-3-5-14(11(13)15)6-4-9(8)7-10/h1-2,7H,3-6H2,(H2,13,15)
• InChIKey: PZDAPTZIPMIHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686551
• PubChem SID: 164333778
• PubChem CID: 54594775

CALCULATED PROPERTIES

• Acid pKa: 14.069967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0828441
• LogD (pH = 7.4): 1.0828443
• Log P: 1.0828441
• Molar Refractivity: 69.8074 cm^3
• Polarizability: 27.273655 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.698

Product Information

• Purity: 95%