3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 276871
• Molecular Formular: C10H17ClN2O4S2
• Molecular Mass: 328.83598
• Monoisotopic Mass: 328.03182671
• SMILES: c1(S(=O)(=O)NCCCN(C)C)c(C(=O)O)scc1.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccsc1C(=O)O)C.Cl
• InChI: InChI=1S/C10H16N2O4S2.ClH/c1-12(2)6-3-5-11-18(15,16)8-4-7-17-9(8)10(13)14;/h4,7,11H,3,5-6H2,1-2H3,(H,13,14);1H
• InChIKey: RAOOGOPKRJLEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride
• Synonyms: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19686264
• PubChem SID: 164332781
• PubChem CID: 53531418

CALCULATED PROPERTIES

• Acid pKa: 3.064686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2800858
• LogD (pH = 7.4): -2.2850382
• Log P: -2.2793567
• Molar Refractivity: 70.1432 cm^3
• Polarizability: 27.509214 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.694

Product Information

• Purity: 95%