N-(4-amino-3-methoxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 108159
• Molecular Formular: C22H18N2O5S
• Molecular Mass: 422.45372
• Monoisotopic Mass: 422.09364269
• SMILES: COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2C(=O)c3c(cccc3)C(=O)c2c1N
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1N)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3
• InChIKey: BXIGAWRFDMDLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-3-methoxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)-4-methylbenzenesulfonamide
• Synonyms: 1-AMINO-2-METHOXY-4-p-TOLYSULFONAMIDO) ANTHRAQUINONE

Database IDs

• PubChem SID: 162106124
• PubChem CID: 66486

CALCULATED PROPERTIES

• Acid pKa: 7.493892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5791817
• LogD (pH = 7.4): 3.3647475
• Log P: 3.5831954
• Molar Refractivity: 114.187996 cm^3
• Polarizability: 43.603596 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206279

MP Biomedicals Rare Chemical collection