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

• ChemBase ID: 49176
• Molecular Formular: C13H19ClN2O3S
• Molecular Mass: 318.81956
• Monoisotopic Mass: 318.08049116
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(CC1CCOCC1)C
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C13H19ClN2O3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3
• InChIKey: XMDDPLUWTAAWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562332
• PubChem SID: 162053939
• PubChem CID: 53409671

CALCULATED PROPERTIES

• Acid pKa: 19.075226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2235155
• LogD (pH = 7.4): 1.223534
• Log P: 1.2235342
• Molar Refractivity: 80.808 cm^3
• Polarizability: 31.541565 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false