N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 656798
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1(CCN(Cc2n(ccn2)C)CCC1)O
• Canonical SMILES: Cn1ccnc1CN1CCCC(CC1)(O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H24N4O3S2/c1-19-10-7-17-14(19)12-20-8-3-5-16(21,6-9-20)13-18-25(22,23)15-4-2-11-24-15/h2,4,7,10-11,18,21H,3,5-6,8-9,12-13H2,1H3
• InChIKey: FQXIESUOJAFVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({4-hydroxy-1-[(1-methylimidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azepanyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.795699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84408265
• LogD (pH = 7.4): 0.30485246
• Log P: 0.3425428
• Molar Refractivity: 97.447 cm^3
• Polarizability: 38.671757 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -1.17
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5