5-chloro-N-cyclopentyl-1-methyl-1H-imidazole-4-sulfonamide

• ChemBase ID: 263394
• Molecular Formular: C9H14ClN3O2S
• Molecular Mass: 263.74436
• Monoisotopic Mass: 263.04952538
• SMILES: c1(S(=O)(=O)NC2CCCC2)ncn(c1Cl)C
• Canonical SMILES: Clc1n(C)cnc1S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C9H14ClN3O2S/c1-13-6-11-9(8(13)10)16(14,15)12-7-4-2-3-5-7/h6-7,12H,2-5H2,1H3
• InChIKey: UIUDVIIFHJCQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-cyclopentyl-1-methyl-1H-imidazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-N-cyclopentyl-1-methylimidazole-4-sulfonamide
• Synonyms: 5-chloro-N-cyclopentyl-1-methyl-1H-imidazole-4-sulfonamide

Database IDs

• MDL Number: MFCD12173880
• PubChem SID: 164319304
• PubChem CID: 43415266

CALCULATED PROPERTIES

• Acid pKa: 7.6139956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1731735
• LogD (pH = 7.4): 0.99838614
• Log P: 1.1763735
• Molar Refractivity: 62.4967 cm^3
• Polarizability: 24.73442 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%