3-methyl-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]butanamide

• ChemBase ID: 246548
• Molecular Formular: C11H18N2O3S2
• Molecular Mass: 290.40222
• Monoisotopic Mass: 290.07588445
• SMILES: S(=O)(=O)(c1sc(cc1)CCNC(=O)CC(C)C)N
• Canonical SMILES: CC(CC(=O)NCCc1ccc(s1)S(=O)(=O)N)C
• InChI: InChI=1S/C11H18N2O3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14)(H2,12,15,16)
• InChIKey: FJVHAEZGSPGQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]butanamide
• IUPAC Traditional name: 3-methyl-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]butanamide
• Synonyms: 3-methyl-N-[2-(5-sulfamoylthiophen-2-yl)ethyl]butanamide

Database IDs

• MDL Number: MFCD11133616
• PubChem SID: 164302458
• PubChem CID: 43133885

CALCULATED PROPERTIES

• Acid pKa: 8.815606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3233672
• LogD (pH = 7.4): 1.3090848
• Log P: 1.3235538
• Molar Refractivity: 70.8248 cm^3
• Polarizability: 28.470144 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%