4-(morpholine-4-sulfonyl)-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine

• ChemBase ID: 232255
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(NCC2OCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1NCC1CCCO1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H23N3O4S/c16-14-10-13(23(19,20)18-5-8-21-9-6-18)3-4-15(14)17-11-12-2-1-7-22-12/h3-4,10,12,17H,1-2,5-9,11,16H2
• InChIKey: HRCBFELAVHZPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
• Synonyms: 4-(Morpholine-4-sulfonyl)-N*1*-(tetrahydro-furan-2-ylmethyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD04608635
• PubChem SID: 164288165
• PubChem CID: 4991638

CALCULATED PROPERTIES

• Acid pKa: 17.981144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13015124
• LogD (pH = 7.4): -0.1294396
• Log P: -0.12943053
• Molar Refractivity: 90.2327 cm^3
• Polarizability: 34.4478 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%