4-[(4-benzylpiperazin-1-yl)sulfonyl]benzohydrazide

• ChemBase ID: 241076
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c19-20-18(23)16-6-8-17(9-7-16)26(24,25)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14,19H2,(H,20,23)
• InChIKey: VZRFDKHBVRRDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperazin-1-yl)sulfonyl]benzohydrazide
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-ylsulfonyl)benzohydrazide
• Synonyms: 4-[(4-benzylpiperazin-1-yl)sulfonyl]benzohydrazide

Database IDs

• MDL Number: MFCD02743904
• PubChem SID: 164296986
• PubChem CID: 1147113

CALCULATED PROPERTIES

• Acid pKa: 13.419578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4396685
• LogD (pH = 7.4): 1.1302221
• Log P: 1.1523861
• Molar Refractivity: 102.2345 cm^3
• Polarizability: 39.465176 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%