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

• ChemBase ID: 267128
• Molecular Formular: C9H13ClN2O2S2
• Molecular Mass: 280.79472
• Monoisotopic Mass: 280.01069735
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCNCCC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C9H13ClN2O2S2/c10-8-2-3-9(15-8)16(13,14)12-6-1-4-11-5-7-12/h2-3,11H,1,4-7H2
• InChIKey: XUVLOCJEHKEAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106630
• PubChem SID: 164323038
• PubChem CID: 28273011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1932651
• LogD (pH = 7.4): 0.54075813
• Log P: 1.2671387
• Molar Refractivity: 63.8605 cm^3
• Polarizability: 26.342426 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.698

Product Information

• Purity: 95%