1-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepane hydrochloride

• ChemBase ID: 239920
• Molecular Formular: C9H14BrClN2O2S2
• Molecular Mass: 361.70666
• Monoisotopic Mass: 359.93685938
• SMILES: S(=O)(=O)(c1sc(cc1)Br)N1CCNCCC1.Cl
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C9H13BrN2O2S2.ClH/c10-8-2-3-9(15-8)16(13,14)12-6-1-4-11-5-7-12;/h2-3,11H,1,4-7H2;1H
• InChIKey: NAIUYTSNCURJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(5-bromothiophen-2-ylsulfonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD22378775
• PubChem SID: 164295830
• PubChem CID: 71636324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0285572
• LogD (pH = 7.4): 0.7054661
• Log P: 1.4318466
• Molar Refractivity: 66.6785 cm^3
• Polarizability: 27.323734 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%