2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-[(pyridin-4-yl)amino]butan-2-yl]acetamide

• ChemBase ID: 5564
• Molecular Formular: C22H35N5O4S
• Molecular Mass: 465.6094
• Monoisotopic Mass: 465.24097563
• SMILES: C1CC(CCC1)S(=O)(=O)NCC(=O)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1
• InChI: InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/t20-/m1/s1
• InChIKey: KMUXFASJKPVMGU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-[(pyridin-4-yl)amino]butan-2-yl]acetamide
• IUPAC Traditional name: 2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-(pyridin-4-ylamino)butan-2-yl]acetamide
• Synonyms: [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE

Database IDs

• PubChem SID: 99444405; 160968992
• PubChem CID: 448954; 448953

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.727508
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9992987
• LogD (pH = 7.4): -0.8866855
• Log P: -0.28625283
• Molar Refractivity: 123.6077 cm^3
• Polarizability: 48.200985 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -3.74
• Solubility (Water): 9.23e-02 g/l

DETAILS

DrugBank - DB07934

Drug information: experimental