2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.

Bromobenzenes

Organic compounds

Benzenoids

Benzene and substituted derivatives

Halobenzenes

Calculated Property

kind Value Source
logP 3.61 ALOGPS
logS -3.8 ALOGPS
Water Solubility 6.77e-02 g/l ALOGPS
logP 3.18 ChemAxon
IUPAC Name (1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide ChemAxon
Traditional IUPAC Name (1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide ChemAxon
Molecular Weight 413.157 ChemAxon
Monoisotopic Weight 410.946217512 ChemAxon
SMILES C[C@H](NC(=O)[C@@]1([C@H](C)C1(Cl)Cl)[S@](C)=O)C1=CC=C(Br)C=C1 ChemAxon
Molecular Formula C14H16BrCl2NO2S ChemAxon
InChI InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13+,21-/m0/s1 ChemAxon
InChIKey InChIKey=VMASMYSTIDDLTO-IHOOPEAUSA-N ChemAxon
Polar Surface Area (PSA) 46.17 ChemAxon
Refractivity 91.42 ChemAxon
Polarizability 35.89 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 10.44 ChemAxon
pKa (strongest basic) -5.2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon