3-amino-4-(dipropylamino)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 233706
• Molecular Formular: C16H29N3O2S
• Molecular Mass: 327.48536
• Monoisotopic Mass: 327.19804818
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CCC)CCC)N)N(CC)CC
• Canonical SMILES: CCCN(c1ccc(cc1N)S(=O)(=O)N(CC)CC)CCC
• InChI: InChI=1S/C16H29N3O2S/c1-5-11-18(12-6-2)16-10-9-14(13-15(16)17)22(20,21)19(7-3)8-4/h9-10,13H,5-8,11-12,17H2,1-4H3
• InChIKey: HTUBEPGBKXNDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dipropylamino)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(dipropylamino)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-dipropylamino-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD04620404
• PubChem SID: 164289616
• PubChem CID: 3853258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7752988
• LogD (pH = 7.4): 2.777989
• Log P: 2.7780232
• Molar Refractivity: 95.1807 cm^3
• Polarizability: 36.2933 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.04

Product Information

• Purity: 95%