4-amino-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 21930
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C11H16N2O3S/c12-9-3-5-11(6-4-9)17(14,15)13-8-10-2-1-7-16-10/h3-6,10,13H,1-2,7-8,12H2
• InChIKey: OJMPLCRVIRCWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(oxolan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(tetrahydro-2-furanylmethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD04035141
• PubChem SID: 160985237
• PubChem CID: 4713532

CALCULATED PROPERTIES

• Acid pKa: 10.929712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3923468
• LogD (pH = 7.4): 0.39249876
• Log P: 0.39261574
• Molar Refractivity: 66.0677 cm^3
• Polarizability: 25.950636 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false