3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide

• ChemBase ID: 157641
• Molecular Formular: C13H13BrFN5O4S2
• Molecular Mass: 466.3058232
• Monoisotopic Mass: 464.95763614
• SMILES: Cc1c(c2ccc(cc2n1S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C)F)Br
• Canonical SMILES: Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
• InChIKey: BREATYVWRHIPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
• IUPAC Traditional name: 3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
• Synonyms: 3-(3-Bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide; Amisulbrom

Database IDs

• CAS Number: 348635-87-0
• MDL Number: MFCD11865361
• Beilstein Number: 11328670
• PubChem SID: 162251778
• PubChem CID: 10238657

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2149937
• Log P: 1.2149937
• Molar Refractivity: 97.4006 cm^3
• Polarizability: 39.13164 Å^3
• Polar Surface Area: 107.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2149935

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H13BrFN5O4S2

DETAILS

Sigma Aldrich - 32849

Legal Information
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