N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 192201
• Molecular Formular: C26H31NO4S
• Molecular Mass: 453.59364
• Monoisotopic Mass: 453.19737948
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(c1c(OC)cccc1)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO4S/c1-19(2)31-22-13-11-21(12-14-22)24(25-7-5-6-8-26(25)30-4)17-18-27-32(28,29)23-15-9-20(3)10-16-23/h5-16,19,24,27H,17-18H2,1-4H3
• InChIKey: VTNIJPQQDKJTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]-4-methylbenzenesulfonamide

Database IDs

• PubChem SID: 164248111
• PubChem CID: 2946390

CALCULATED PROPERTIES

• Acid pKa: 10.403954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.652936
• LogD (pH = 7.4): 5.6525593
• Log P: 5.6529408
• Molar Refractivity: 128.8598 cm^3
• Polarizability: 50.7926 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds