N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide

• ChemBase ID: 2736
• Molecular Formular: C31H45N3O3S
• Molecular Mass: 539.7723
• Monoisotopic Mass: 539.31816332
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)
• InChIKey: FZFMMSSQQXCBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide
• IUPAC Traditional name: N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide
• Synonyms: Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide

Database IDs

• PubChem SID: 46505219; 160966185
• PubChem CID: 447015

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.913943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.826252
• LogD (pH = 7.4): 5.879144
• Log P: 5.8810554
• Molar Refractivity: 155.0436 cm^3
• Polarizability: 61.950386 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.38
• LOG S: -6.61
• Solubility (Water): 1.33e-04 g/l

DETAILS

DrugBank - DB03031

Drug information: experimental