3-amino-N,N-diethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzene-1-sulfonamide

• ChemBase ID: 233211
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(c3c(OC)cccc3)CC2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N1CCN(CC1)c1ccccc1OC)CC
• InChI: InChI=1S/C21H30N4O3S/c1-4-25(5-2)29(26,27)17-10-11-19(18(22)16-17)23-12-14-24(15-13-23)20-8-6-7-9-21(20)28-3/h6-11,16H,4-5,12-15,22H2,1-3H3
• InChIKey: JHLQDOPYNDWWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD04635873
• PubChem SID: 164289121
• PubChem CID: 3599412

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.599573
• LogD (pH = 7.4): 2.5999265
• Log P: 2.599931
• Molar Refractivity: 119.6473 cm^3
• Polarizability: 45.141327 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.286

Product Information

• Purity: 95%