1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

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 -1.3 ALOGPS
logS -6.3 ALOGPS
Water Solubility 1.52e-04 g/l ALOGPS
logP -2.7 ChemAxon
IUPAC Name 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium ChemAxon
Traditional IUPAC Name 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium ChemAxon
Molecular Weight 305.415 ChemAxon
Monoisotopic Weight 305.132373616 ChemAxon
SMILES CC1=CC(C)=[N+](CCC2=CC=C(C=C2)S(N)(=O)=O)C(C)=C1 ChemAxon
Molecular Formula C16H21N2O2S ChemAxon
InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1 ChemAxon
InChIKey InChIKey=UXBCHTZINZNVRG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 64.04 ChemAxon
Refractivity 86.31 ChemAxon
Polarizability 34.14 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 10.3 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Carbonic anhydrase 2 : in Human