2,3,3-trimethyl-3H-indole-5-sulfonamide

• ChemBase ID: 88524
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: N1=C(C(c2cc(ccc12)S(=O)(=O)N)(C)C)C
• Canonical SMILES: CC1=Nc2c(C1(C)C)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C11H14N2O2S/c1-7-11(2,3)9-6-8(16(12,14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H2,12,14,15)
• InChIKey: SUNQCECYNXLGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-3H-indole-5-sulfonamide
• IUPAC Traditional name: 2,3,3-trimethylindole-5-sulfonamide
• Synonyms: 5-Sulphamoyl-2,3,3-trimethyl-3H-indole; 2,3,3-Trimethylindolenine-5-sulphonamide; 2,3,3-Trimethyl-3H-indole-5-sulphonamide

Database IDs

• PubChem SID: 162104670
• PubChem CID: 21951638

CALCULATED PROPERTIES

• Acid pKa: 10.169726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.790605
• LogD (pH = 7.4): 1.8329368
• Log P: 1.8341638
• Molar Refractivity: 64.8377 cm^3
• Polarizability: 24.792526 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold