2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Phenol ethers

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenol ethers

Calculated Property

kind Value Source
logP 3.61 ALOGPS
logS -5.5 ALOGPS
Water Solubility 1.44e-03 g/l ALOGPS
logP 2.99 ChemAxon
IUPAC Name 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide ChemAxon
Traditional IUPAC Name 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide ChemAxon
Molecular Weight 443.96 ChemAxon
Monoisotopic Weight 443.133334959 ChemAxon
SMILES [H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=C(Cl)C=C(F)C=C1)S(C)(=O)=O ChemAxon
Molecular Formula C21H27ClFNO4S ChemAxon
InChI InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21- ChemAxon
InChIKey InChIKey=ULLPKOZNMAWTIP-JGSHYQHOSA-N ChemAxon
Polar Surface Area (PSA) 72.47 ChemAxon
Refractivity 108.71 ChemAxon
Polarizability 44.41 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 13.5 ChemAxon
pKa (strongest basic) -4.6 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Corticosteroid 11-beta-dehydrogenase isozyme 1 : in Human