3-amino-4-chloro-N-(oxan-4-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 50070
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCC1CCOCC1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NCC1CCOCC1
• InChI: InChI=1S/C12H17ClN2O3S/c13-11-2-1-10(7-12(11)14)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
• InChIKey: HFPFXHCCYQDNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(oxan-4-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(tetrahydro-2H-pyran-4-ylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD13562876
• PubChem SID: 162054833
• PubChem CID: 53409668

CALCULATED PROPERTIES

• Acid pKa: 9.703654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9998163
• LogD (pH = 7.4): 0.99795103
• Log P: 0.9998582
• Molar Refractivity: 75.9113 cm^3
• Polarizability: 29.71333 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