4-hydroxy-N-methyl-S-(4-nitrophenyl)-4-(pyridin-3-yl)butane-1-sulfonamido

• ChemBase ID: 173911
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: c1cncc(c1)C(CCCN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C)O
• Canonical SMILES: OC(c1cccnc1)CCCN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H19N3O5S/c1-18(11-3-5-16(20)13-4-2-10-17-12-13)25(23,24)15-8-6-14(7-9-15)19(21)22/h2,4,6-10,12,16,20H,3,5,11H2,1H3
• InChIKey: GRYXOLRDXQCYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-S-(4-nitrophenyl)-4-(pyridin-3-yl)butane-1-sulfonamido
• IUPAC Traditional name: 4-hydroxy-N-methyl-S-(4-nitrophenyl)-4-(pyridin-3-yl)butane-1-sulfonamido
• Synonyms: 4-(N-Methyl-N-4’-Nitrobenzenesulfonyl-amino)-1-(3-pyridyl)-1-butanol; 4-(N-Methyl-N-4'-Nitrobenzenesulfonyl-amino)-1-(3-pyridyl)-1-butanol

Database IDs

• PubChem SID: 164229821
• PubChem CID: 71750440

CALCULATED PROPERTIES

• Acid pKa: 14.229001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.36301
• LogD (pH = 7.4): 1.4196167
• Log P: 1.4204011
• Molar Refractivity: 93.2622 cm^3
• Polarizability: 36.056858 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid