N'-(2-chloroacetyl)-3-(morpholine-4-sulfonyl)benzohydrazide

• ChemBase ID: 234523
• Molecular Formular: C13H16ClN3O5S
• Molecular Mass: 361.80124
• Monoisotopic Mass: 361.04991931
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NNC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H16ClN3O5S/c14-9-12(18)15-16-13(19)10-2-1-3-11(8-10)23(20,21)17-4-6-22-7-5-17/h1-3,8H,4-7,9H2,(H,15,18)(H,16,19)
• InChIKey: RQKXMBRFUVYSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-3-(morpholine-4-sulfonyl)benzohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-3-(morpholine-4-sulfonyl)benzohydrazide
• Synonyms: N'-(chloroacetyl)-3-(morpholin-4-ylsulfonyl)benzohydrazide

Database IDs

• MDL Number: MFCD06356475
• PubChem SID: 164290433
• PubChem CID: 2497512

CALCULATED PROPERTIES

• Acid pKa: 7.4111495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39802617
• LogD (pH = 7.4): -0.6430556
• Log P: -0.393337
• Molar Refractivity: 83.7813 cm^3
• Polarizability: 32.728153 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%