4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 234109
• Molecular Formular: C12H16ClN3O5S
• Molecular Mass: 349.79054
• Monoisotopic Mass: 349.04991931
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCN1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)NCCN1CCOCC1
• InChI: InChI=1S/C12H16ClN3O5S/c13-11-2-1-10(9-12(11)16(17)18)22(19,20)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2
• InChIKey: IUHPWOOFODCLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01269351
• PubChem SID: 164290019
• PubChem CID: 3689032

CALCULATED PROPERTIES

• Acid pKa: 9.189112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0011767
• LogD (pH = 7.4): 1.1387511
• Log P: 1.1471256
• Molar Refractivity: 82.3357 cm^3
• Polarizability: 32.11471 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%