3-amino-4-(ethylamino)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 232527
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCC)N)N(C)C
• Canonical SMILES: CCNc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H17N3O2S/c1-4-12-10-6-5-8(7-9(10)11)16(14,15)13(2)3/h5-7,12H,4,11H2,1-3H3
• InChIKey: HCDRMWJOTRUJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(ethylamino)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(ethylamino)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4-(ethylamino)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04614716
• PubChem SID: 164288437
• PubChem CID: 3248466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.024728922
• LogD (pH = 7.4): 0.027256522
• Log P: 0.027288845
• Molar Refractivity: 67.6521 cm^3
• Polarizability: 25.267006 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.828

Product Information

• Purity: 95%