N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzene-1-sulfonamide hydrochloride

• ChemBase ID: 154325
• Molecular Formular: C18H18ClN3O4S
• Molecular Mass: 407.87122
• Monoisotopic Mass: 407.07065475
• SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O.Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O.Cl
• InChI: InChI=1S/C18H17N3O4S.ClH/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13;/h2-12,21-22H,1H3,(H,19,20);1H
• InChIKey: KWQWWUXRGIIBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide hydrochloride
• Synonyms: N-[2-[(4-Hydroxyphenyl)amino]-3-pyridyl]-4-methoxybenzenesulfonamide hydrochloride; ABT-751 hydrochloride

Database IDs

• CAS Number: 141450-48-8
• MDL Number: MFCD19440802
• PubChem SID: 162248464
• PubChem CID: 11983308

CALCULATED PROPERTIES

• Acid pKa: 7.2062955
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8033442
• LogD (pH = 7.4): 2.4785495
• Log P: 2.8163855
• Molar Refractivity: 97.9771 cm^3
• Polarizability: 38.162228 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: pink to purple powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H17N3O4S · HCl

DETAILS

Sigma Aldrich - SML0131

Biochem/physiol Actions
ABT-751 is an orally bioavailable vascular disrupting agaent (VDA) with a broad spectrum of antitumor activity. It binds to the colchicine binding site on beta-tubulin and inhibits polymerization of microtubules.