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

• ChemBase ID: 241314
• Molecular Formular: C7H13ClN2O2S2
• Molecular Mass: 256.77332
• Monoisotopic Mass: 256.01069735
• SMILES: S(=O)(=O)(c1sccc1)N(CCN)C.Cl
• Canonical SMILES: NCCN(S(=O)(=O)c1cccs1)C.Cl
• InChI: InChI=1S/C7H12N2O2S2.ClH/c1-9(5-4-8)13(10,11)7-3-2-6-12-7;/h2-3,6H,4-5,8H2,1H3;1H
• InChIKey: BYEYHSGWHYGXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421852
• PubChem SID: 164297224
• PubChem CID: 71756759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7587535
• LogD (pH = 7.4): -1.538841
• Log P: 0.17608283
• Molar Refractivity: 52.2248 cm^3
• Polarizability: 21.401442 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%