3-amino-4-chloro-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 49708
• Molecular Formular: C11H11ClN2O3S
• Molecular Mass: 286.73464
• Monoisotopic Mass: 286.0178909
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCc1occc1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H11ClN2O3S/c12-10-4-3-9(6-11(10)13)18(15,16)14-7-8-2-1-5-17-8/h1-6,14H,7,13H2
• InChIKey: OFWKXTZEKYHHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(2-furylmethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD11119250
• PubChem SID: 162054471
• PubChem CID: 29054095

CALCULATED PROPERTIES

• Acid pKa: 9.683565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3627542
• LogD (pH = 7.4): 1.360794
• Log P: 1.3627912
• Molar Refractivity: 69.6213 cm^3
• Polarizability: 27.018238 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false