4-amino-N-[2-(dimethylamino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 261884
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCN(C)C
• Canonical SMILES: CN(CCNS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H17N3O2S/c1-13(2)8-7-12-16(14,15)10-5-3-9(11)4-6-10/h3-6,12H,7-8,11H2,1-2H3
• InChIKey: HERALKCUSVEQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(dimethylamino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[2-(dimethylamino)ethyl]benzenesulfonamide
• Synonyms: 4-amino-N-[2-(dimethylamino)ethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01683089
• PubChem SID: 164317794
• PubChem CID: 203438

CALCULATED PROPERTIES

• Acid pKa: 10.9340105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.001175
• LogD (pH = 7.4): -0.36275998
• Log P: -0.0073287804
• Molar Refractivity: 65.8321 cm^3
• Polarizability: 25.643496 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%