4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride

• ChemBase ID: 243853
• Molecular Formular: C13H19Cl2N3O5S
• Molecular Mass: 400.27806
• Monoisotopic Mass: 399.04224708
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NCCCN1CCOCC1.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)NCCCN1CCOCC1.Cl
• InChI: InChI=1S/C13H18ClN3O5S.ClH/c14-12-3-2-11(10-13(12)17(18)19)23(20,21)15-4-1-5-16-6-8-22-9-7-16;/h2-3,10,15H,1,4-9H2;1H
• InChIKey: GIZRZVDEJLWWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzenesulfonamide hydrochloride
• Synonyms: 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD00389831
• PubChem SID: 164299763
• PubChem CID: 15945419

CALCULATED PROPERTIES

• Acid pKa: 9.193309
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4945449
• LogD (pH = 7.4): 1.1787719
• Log P: 1.2070854
• Molar Refractivity: 87.2011 cm^3
• Polarizability: 33.93377 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%
• Salt Data: HCl