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

• ChemBase ID: 233182
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCC)N)N(C)C
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H21N3O2S/c1-4-5-8-14-12-7-6-10(9-11(12)13)18(16,17)15(2)3/h6-7,9,14H,4-5,8,13H2,1-3H3
• InChIKey: QYHVUBJQYJBZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635812
• PubChem SID: 164289092
• PubChem CID: 3832679

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99011666
• LogD (pH = 7.4): 0.994326
• Log P: 0.9943799
• Molar Refractivity: 76.7771 cm^3
• Polarizability: 28.9387 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%