3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide

• ChemBase ID: 419159
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(COC2)C)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NCC1(C)COC1
• InChI: InChI=1S/C17H22N4O4S/c1-17(11-25-12-17)10-19-16(22)14-3-2-4-15(9-14)26(23,24)20-6-8-21-7-5-18-13-21/h2-5,7,9,13,20H,6,8,10-12H2,1H3,(H,19,22)
• InChIKey: XVLSLKSCHVUARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• Synonyms: 3-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52504975
• LogD (pH = 7.4): -0.061967324
• Log P: 0.0066612116
• Molar Refractivity: 97.2098 cm^3
• Polarizability: 37.771103 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -3.27
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7