1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Benzenesulfonamides

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzenesulfonamides

Calculated Property

kind Value Source
logP 0.94 ALOGPS
logS -3.4 ALOGPS
Water Solubility 1.94e-01 g/l ALOGPS
logP 1.36 ChemAxon
IUPAC Name 1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide ChemAxon
Traditional IUPAC Name 1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide ChemAxon
Molecular Weight 449.488 ChemAxon
Monoisotopic Weight 449.15961164 ChemAxon
SMILES [H][C@@]1(C)CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F ChemAxon
Molecular Formula C19H26F3N3O4S ChemAxon
InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1 ChemAxon
InChIKey InChIKey=YJFULAYRAKPBCY-DYVFJYSZSA-N ChemAxon
Polar Surface Area (PSA) 103.94 ChemAxon
Refractivity 104.93 ChemAxon
Polarizability 42.67 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.63 ChemAxon
pKa (strongest basic) 7.15 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

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