N-{2-[bis(propan-2-yl)amino]ethyl}-4-chloro-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 234277
• Molecular Formular: C14H22ClN3O4S
• Molecular Mass: 363.86018
• Monoisotopic Mass: 363.10195488
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C14H22ClN3O4S/c1-10(2)17(11(3)4)8-7-16-23(21,22)12-5-6-13(15)14(9-12)18(19)20/h5-6,9-11,16H,7-8H2,1-4H3
• InChIKey: NJURBFCRMJARPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-4-chloro-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(diisopropylamino)ethyl]-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-[2-(diisopropylamino)ethyl]-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD05267696
• PubChem SID: 164290187
• PubChem CID: 3720433

CALCULATED PROPERTIES

• Acid pKa: 9.298334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.059665866
• LogD (pH = 7.4): 1.6596797
• Log P: 2.5758567
• Molar Refractivity: 91.596 cm^3
• Polarizability: 35.721127 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.002

Product Information

• Purity: 95%