dimethyl(3-{[3-(naphthalene-1-sulfonyl)-1H-indazol-5-yl]oxy}propyl)amine

• ChemBase ID: 126475
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: O=S(=O)(c1c2cc(OCCCN(C)C)ccc2[nH]n1)c1c2ccccc2ccc1
• Canonical SMILES: CN(CCCOc1ccc2c(c1)c(n[nH]2)S(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
• InChIKey: NXQGEDVQXVTCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{[3-(naphthalene-1-sulfonyl)-1H-indazol-5-yl]oxy}propyl)amine
• IUPAC Traditional name: cerlapirdine
• Synonyms: Cerlapirdine

Database IDs

• CAS Number: 925448-93-7
• PubChem SID: 162220808
• PubChem CID: 16071605
• Chemspider ID: 17231095
• KEGG ID: D10099
• Wikipedia Title: Cerlapirdine

CALCULATED PROPERTIES

• Acid pKa: 9.131655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4275727
• LogD (pH = 7.4): 3.16158
• Log P: 3.4892898
• Molar Refractivity: 115.7167 cm^3
• Polarizability: 47.685764 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated