2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 189455
• Molecular Formular: C23H28N4O9S2
• Molecular Mass: 568.61982
• Monoisotopic Mass: 568.1297705
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(NC(=O)CNC(=O)C2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C23H28N4O9S2/c1-22(2)33-15-16(34-22)18-20(36-23(3,4)35-18)32-17(15)19(29)25-11-14(28)26-12-5-7-13(8-6-12)38(30,31)27-21-24-9-10-37-21/h5-10,15-18,20H,11H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/t15-,16+,17?,18-,20-/m1/s1
• InChIKey: GECFLNOUXIAXFR-RUBXOHKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide

Database IDs

• PubChem SID: 164245365
• PubChem CID: 16397329

CALCULATED PROPERTIES

• Acid pKa: 6.7680264
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 0.9321502
• LogD (pH = 7.4): 0.40202832
• Log P: 0.9523113
• Molar Refractivity: 132.7995 cm^3
• Polarizability: 52.766384 Å^3
• Polar Surface Area: 163.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds