4-(aminomethyl)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 279424
• Molecular Formular: C10H12ClN3O2S2
• Molecular Mass: 305.80418
• Monoisotopic Mass: 305.00594632
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)Nc1nccs1.Cl
• InChI: InChI=1S/C10H11N3O2S2.ClH/c11-7-8-1-3-9(4-2-8)17(14,15)13-10-12-5-6-16-10;/h1-6H,7,11H2,(H,12,13);1H
• InChIKey: PHTZLORAOJCAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD20501920
• PubChem SID: 164335334
• PubChem CID: 54595280

CALCULATED PROPERTIES

• Acid pKa: 6.6460185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0759091
• LogD (pH = 7.4): -0.009768178
• Log P: 0.0395537
• Molar Refractivity: 66.0453 cm^3
• Polarizability: 26.383982 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%