N,N-diethyl-4-(4-formyl-2-methoxyphenoxy)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 232395
• Molecular Formular: C18H20N2O7S
• Molecular Mass: 408.4256
• Monoisotopic Mass: 408.09912199
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(Oc2c(cc(C=O)cc2)OC)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1OC)C=O)CC
• InChI: InChI=1S/C18H20N2O7S/c1-4-19(5-2)28(24,25)14-7-9-16(15(11-14)20(22)23)27-17-8-6-13(12-21)10-18(17)26-3/h6-12H,4-5H2,1-3H3
• InChIKey: WHTZJSQDGLZZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-(4-formyl-2-methoxyphenoxy)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-(4-formyl-2-methoxyphenoxy)-3-nitrobenzenesulfonamide
• Synonyms: N,N-Diethyl-4-(4-formyl-2-methoxy-phenoxy)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD04612894
• PubChem SID: 164288305
• PubChem CID: 3771609

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.735347
• LogD (pH = 7.4): 2.735347
• Log P: 2.735347
• Molar Refractivity: 104.1192 cm^3
• Polarizability: 39.682983 Å^3
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%