2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonamide

• ChemBase ID: 236934
• Molecular Formular: C12H15NO2S2
• Molecular Mass: 269.383
• Monoisotopic Mass: 269.05442073
• SMILES: c1(S(=O)(=O)N)c2c(sc1C)ccc(c2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)c(c(s2)C)S(=O)(=O)N)C
• InChI: InChI=1S/C12H15NO2S2/c1-7(2)9-4-5-11-10(6-9)12(8(3)16-11)17(13,14)15/h4-7H,1-3H3,(H2,13,14,15)
• InChIKey: YCFVFIMZDNLVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonamide
• IUPAC Traditional name: 5-isopropyl-2-methyl-1-benzothiophene-3-sulfonamide
• Synonyms: 2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22196627
• PubChem SID: 164292844
• PubChem CID: 71755809

CALCULATED PROPERTIES

• Acid pKa: 9.734226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.346149
• LogD (pH = 7.4): 3.3443937
• Log P: 3.3461714
• Molar Refractivity: 70.8031 cm^3
• Polarizability: 28.992891 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%