N-(2-aminoethyl)-5-methylthiophene-2-sulfonamide

• ChemBase ID: 241275
• Molecular Formular: C7H12N2O2S2
• Molecular Mass: 220.31238
• Monoisotopic Mass: 220.03401963
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C7H12N2O2S2/c1-6-2-3-7(12-6)13(10,11)9-5-4-8/h2-3,9H,4-5,8H2,1H3
• InChIKey: LREMZUDEOATGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-5-methylthiophene-2-sulfonamide
• Synonyms: N-(2-aminoethyl)-5-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD10024764
• PubChem SID: 164297185
• PubChem CID: 28753993

CALCULATED PROPERTIES

• Acid pKa: 9.358418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3280509
• LogD (pH = 7.4): -1.0836892
• Log P: 0.07128589
• Molar Refractivity: 52.3844 cm^3
• Polarizability: 21.325508 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%