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

• ChemBase ID: 49993
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCc1ccncc1
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NCc1ccncc1
• InChI: InChI=1S/C12H12ClN3O2S/c13-11-2-1-10(7-12(11)14)19(17,18)16-8-9-3-5-15-6-4-9/h1-7,16H,8,14H2
• InChIKey: IXILEPYUBPDMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12618500
• PubChem SID: 162054756
• PubChem CID: 29541501

CALCULATED PROPERTIES

• Acid pKa: 9.69006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97543406
• LogD (pH = 7.4): 1.0812883
• Log P: 1.084872
• Molar Refractivity: 75.0735 cm^3
• Polarizability: 29.200733 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false