2-{[3-amino-4-(ethanesulfonyl)phenyl](ethyl)amino}ethan-1-ol

• ChemBase ID: 49045
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: S(=O)(=O)(c1c(cc(N(CCO)CC)cc1)N)CC
• Canonical SMILES: OCCN(c1ccc(c(c1)N)S(=O)(=O)CC)CC
• InChI: InChI=1S/C12H20N2O3S/c1-3-14(7-8-15)10-5-6-12(11(13)9-10)18(16,17)4-2/h5-6,9,15H,3-4,7-8,13H2,1-2H3
• InChIKey: JCSFMVPQIVLCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-amino-4-(ethanesulfonyl)phenyl](ethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-amino-4-(ethanesulfonyl)phenyl](ethyl)amino}ethanol
• Synonyms: 2-[3-Amino(ethyl)-4-(ethylsulfonyl)anilino]-1-ethanol

Database IDs

• MDL Number: MFCD13562268
• PubChem SID: 162053808
• PubChem CID: 53408904

CALCULATED PROPERTIES

• Acid pKa: 15.57925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26829067
• LogD (pH = 7.4): 0.2683743
• Log P: 0.26837537
• Molar Refractivity: 74.8971 cm^3
• Polarizability: 28.436455 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false