DISODIUM 1-PHENYL-3-[[4-[(THIAZOL-2-YLAMINO)SULPHONYL]PHENYL]AMINO]PROPANE-1,3-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20914094

Structure

InChI Key JXLABHNSZRWXMA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2)CC(C=3C=CC=CC3)S(=O)(=O)[O-]
InChI
InChI=1/C18H19N3O8S4.2Na/c22-31(23,21-18-19-10-11-30-18)15-8-6-14(7-9-15)20-17(33(27,28)29)12-16(32(24,25)26)13-4-2-1-3-5-13;;/h1-11,16-17,20H,12H2,(H,19,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N3O8S4
Molecular Weight 576.97
AlogP -4.09
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 185.49
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 97158-27-5
NORMAN SUSDAT
PubChem 16206168
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