2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 217512
• Molecular Formular: C28H22N4O5S
• Molecular Mass: 526.56308
• Monoisotopic Mass: 526.13109082
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C28H22N4O5S/c29-38(35,36)19-8-5-17(6-9-19)11-13-30-25(33)16-37-18-7-10-24-23(15-18)21-12-14-31-26-20-3-1-2-4-22(20)28(34)32(24)27(21)26/h1-10,12,14-15H,11,13,16H2,(H,30,33)(H2,29,35,36)
• InChIKey: PVRILUIPCAVXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164273422
• PubChem CID: 16407525

CALCULATED PROPERTIES

• Acid pKa: 10.223794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4603746
• LogD (pH = 7.4): 2.4626243
• Log P: 2.4632373
• Molar Refractivity: 140.7545 cm^3
• Polarizability: 58.36917 Å^3
• Polar Surface Area: 133.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds