4-amino-N-(pyridin-2-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

• ChemBase ID: 157412
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 255.24486903
• Monoisotopic Mass: 255.07732664
• SMILES: c1ccnc(c1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)/i4+1,5+1,6+1,7+1,9+1,10+1
• InChIKey: GECHUMIMRBOMGK-PXKSRZEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyridin-2-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(2-pyridyl)]benzene-13C6 sulfonamide; Sulfapyridine-(phenyl-13C6); 4-氨基-N-(2-吡啶基)苯-13C6-磺酰胺; 磺胺吡啶-苯基-13C6

Database IDs

• CAS Number: 1228182-45-3
• MDL Number: MFCD16652548
• PubChem SID: 162251549
• PubChem CID: 71312473

CALCULATED PROPERTIES

• Acid pKa: 6.2384915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94377524
• LogD (pH = 7.4): 0.24198662
• Log P: 1.0087702
• Molar Refractivity: 65.7472 cm^3
• Polarizability: 25.447033 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C513C6H11N3O2S

DETAILS

Sigma Aldrich - 32547

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC