2-[4-(morpholin-4-yl)-3-nitrobenzenesulfonamido]acetic acid

• ChemBase ID: 234014
• Molecular Formular: C12H15N3O7S
• Molecular Mass: 345.3284
• Monoisotopic Mass: 345.06307084
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCOCC2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C12H15N3O7S/c16-12(17)8-13-23(20,21)9-1-2-10(11(7-9)15(18)19)14-3-5-22-6-4-14/h1-2,7,13H,3-6,8H2,(H,16,17)
• InChIKey: QUUHIZOJKWVOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-yl)-3-nitrobenzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)-3-nitrobenzenesulfonamidoacetic acid
• Synonyms: {[(4-morpholin-4-yl-3-nitrophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05262041
• PubChem SID: 164289924
• PubChem CID: 3839526

CALCULATED PROPERTIES

• Acid pKa: 2.2480118
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.957689
• LogD (pH = 7.4): -3.4091942
• Log P: 0.11046356
• Molar Refractivity: 80.025 cm^3
• Polarizability: 30.453333 Å^3
• Polar Surface Area: 141.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%