tert-butyl 4-(3-amino-2,6-dichlorobenzenesulfonyl)piperazine-1-carboxylate

• ChemBase ID: 800385
• Molecular Formular: C15H21Cl2N3O4S
• Molecular Mass: 410.31594
• Monoisotopic Mass: 409.06298253
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1c(c(ccc1Cl)N)Cl
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1c(Cl)ccc(c1Cl)N)OC(C)(C)C
• InChI: InChI=1S/C15H21Cl2N3O4S/c1-15(2,3)24-14(21)19-6-8-20(9-7-19)25(22,23)13-10(16)4-5-11(18)12(13)17/h4-5H,6-9,18H2,1-3H3
• InChIKey: XAQXCJKIVBSFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-amino-2,6-dichlorobenzenesulfonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-amino-2,6-dichlorobenzenesulfonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-amino-2,6-dichlorophenylsulfonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 19.345512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1530426
• LogD (pH = 7.4): 2.1530566
• Log P: 2.1530569
• Molar Refractivity: 98.0698 cm^3
• Polarizability: 38.46956 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%