AL5927

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Phenylmethylamines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenylmethylamines

Calculated Property

kind Value Source
logP 0.55 ALOGPS
logS -3.5 ALOGPS
Water Solubility 1.19e-01 g/l ALOGPS
logP 1.09 ChemAxon
IUPAC Name N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide ChemAxon
Traditional IUPAC Name N2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide ChemAxon
Molecular Weight 362.445 ChemAxon
Monoisotopic Weight 362.006483638 ChemAxon
SMILES COC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1 ChemAxon
Molecular Formula C12H14N2O5S3 ChemAxon
InChI InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16) ChemAxon
InChIKey InChIKey=LRRAIRJIZOLGPR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 115.56 ChemAxon
Refractivity 81.77 ChemAxon
Polarizability 34.36 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 8.17 ChemAxon
pKa (strongest basic) -4.8 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

Target within organism

  • Carbonic anhydrase 2 : in Human