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-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase ID: 217038
• Molecular Formular: C28H22N4O5S
• Molecular Mass: 526.56308
• Monoisotopic Mass: 526.13109082
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCc1ccc(cc1)S(=O)(=O)N)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H22N4O5S/c1-16(27(33)31-15-17-6-9-19(10-7-17)38(29,35)36)37-18-8-11-24-23(14-18)21-12-13-30-25-20-4-2-3-5-22(20)28(34)32(24)26(21)25/h2-14,16H,15H2,1H3,(H,31,33)(H2,29,35,36)
• InChIKey: PCYAEKAPWZRRDX-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-[(4-sulfamoylphenyl)methyl]propanamide
• 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-[(4-sulfamoylphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164272948
• PubChem CID: 16407177

CALCULATED PROPERTIES

• Acid pKa: 10.217061
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7404985
• LogD (pH = 7.4): 2.7427187
• Log P: 2.7433403
• Molar Refractivity: 140.4934 cm^3
• Polarizability: 58.36701 Å^3
• Polar Surface Area: 133.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds