3-amino-N,N-diethyl-4-(propylamino)benzene-1-sulfonamide

• ChemBase ID: 234664
• Molecular Formular: C13H23N3O2S
• Molecular Mass: 285.40562
• Monoisotopic Mass: 285.15109799
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCC)N)N(CC)CC
• Canonical SMILES: CCCNc1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C13H23N3O2S/c1-4-9-15-13-8-7-11(10-12(13)14)19(17,18)16(5-2)6-3/h7-8,10,15H,4-6,9,14H2,1-3H3
• InChIKey: WTBKXFUXSGJNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(propylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(propylamino)benzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-(propylamino)benzenesulfonamide

Database IDs

• MDL Number: MFCD06335786
• PubChem SID: 164290574
• PubChem CID: 3810560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2603335
• LogD (pH = 7.4): 1.263388
• Log P: 1.2634271
• Molar Refractivity: 81.6733 cm^3
• Polarizability: 30.776245 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%