1-N-[3-(diethylamino)propyl]-4-(piperidine-1-sulfonyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 233699
• Molecular Formular: C18H33ClN4O2S
• Molecular Mass: 404.99822
• Monoisotopic Mass: 404.201275
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCN(CC)CC)N)N1CCCCC1.Cl
• Canonical SMILES: CCN(CCCNc1ccc(cc1N)S(=O)(=O)N1CCCCC1)CC.Cl
• InChI: InChI=1S/C18H32N4O2S.ClH/c1-3-21(4-2)12-8-11-20-18-10-9-16(15-17(18)19)25(23,24)22-13-6-5-7-14-22;/h9-10,15,20H,3-8,11-14,19H2,1-2H3;1H
• InChIKey: WKLQVJPOTSTLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[3-(diethylamino)propyl]-4-(piperidine-1-sulfonyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-[3-(diethylamino)propyl]-4-(piperidine-1-sulfonyl)benzene-1,2-diamine hydrochloride
• Synonyms: N*1*-(3-Diethylamino-propyl)-4-(piperidine-1-sulfonyl)-benzene-1,2-diamine hydrochloride

Database IDs

• MDL Number: MFCD08448137
• PubChem SID: 164289609
• PubChem CID: 43810409

CALCULATED PROPERTIES

• Acid pKa: 19.761677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1412423
• LogD (pH = 7.4): -1.1818652
• Log P: 1.3130672
• Molar Refractivity: 107.4272 cm^3
• Polarizability: 40.776157 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%
• Salt Data: HCl