tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate

• ChemBase ID: 4666
• Molecular Formular: C22H31N3O6S
• Molecular Mass: 465.56304
• Monoisotopic Mass: 465.19335673
• SMILES: CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
• Canonical SMILES: CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
• InChI: InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
• InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-({4-[(but-2-yn-1-yl)amino]benzenesulfonyl}methyl)-4-(hydroxycarbamoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[4-(but-2-yn-1-ylamino)benzenesulfonyl]methyl}-4-(hydroxycarbamoyl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

Database IDs

• PubChem SID: 99443484; 160968098
• PubChem CID: 24768528

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.825098
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6499405
• LogD (pH = 7.4): 1.634213
• Log P: 1.6501559
• Molar Refractivity: 122.925 cm^3
• Polarizability: 47.059273 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -4.55
• Solubility (Water): 1.32e-02 g/l

DETAILS

DrugBank - DB07013

Drug information: experimental