N-{4-[(4-nitrophenyl)sulfamoyl](1,2,3,4,5,6-13C6)phenyl}acetamide

• ChemBase ID: 157712
• Molecular Formular: C14H13N3O5S
• Molecular Mass: 341.29104903
• Monoisotopic Mass: 341.07772056
• SMILES: CC(=O)N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)/i4+1,5+1,8+1,9+1,11+1,14+1
• InChIKey: GWBPFRGXNGPPMF-BWWUJVEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-nitrophenyl)sulfamoyl](1,2,3,4,5,6-^1^3C₆)phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-nitrophenyl)sulfamoyl](1,2,3,4,5,6-^1^3C₆)phenyl}acetamide
• Synonyms: N-[4-(4-Nitrophenylsulfamoyl)phenyl-13C6]acetamide; N4-Acetyl-N1-(4-nitrophenyl)sulfanilamide-13C6; Sulfanitran-(sulfanilamide ring-13C6)

Database IDs

• MDL Number: MFCD20527277
• PubChem SID: 162251849
• PubChem CID: 71312604

CALCULATED PROPERTIES

• Acid pKa: 7.6228285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.635718
• LogD (pH = 7.4): 1.4635335
• Log P: 1.6386057
• Molar Refractivity: 85.0779 cm^3
• Polarizability: 32.031273 Å^3
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C8H13N3O5S

DETAILS

Sigma Aldrich - 35385

Legal Information
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