2-methyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzene-1-sulfonamide

• ChemBase ID: 190133
• Molecular Formular: C26H25N5O3S
• Molecular Mass: 487.5734
• Monoisotopic Mass: 487.16781069
• SMILES: n12c([C@@H]3CN(c4nnc(c5c4cccc5)c4cc(S(=O)(=O)N)c(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1nnc(c2c1cccc2)c1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C26H25N5O3S/c1-16-9-10-18(12-23(16)35(27,33)34)25-20-5-2-3-6-21(20)26(29-28-25)30-13-17-11-19(15-30)22-7-4-8-24(32)31(22)14-17/h2-10,12,17,19H,11,13-15H2,1H3,(H2,27,33,34)/t17?,19-/m0/s1
• InChIKey: QKZUMGITWTVBMJ-NNBQYGFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-methyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzenesulfonamide

Database IDs

• PubChem SID: 164246043
• PubChem CID: 16397439

CALCULATED PROPERTIES

• Acid pKa: 10.247114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5156438
• LogD (pH = 7.4): 2.5325603
• Log P: 2.5333343
• Molar Refractivity: 139.1549 cm^3
• Polarizability: 53.973675 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds