SODIUM 2-[[[3-[4,5-DIHYDRO-4-[(2-HYDROXY-4-NITROPHENYL)AZO]-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]PHENYL]SULPHONYL]AMINO]BENZOATE

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

Structure

InChI Key NDGAERPDXCMDBQ-UHFFFAOYSA-M
Smiles [Na+].O=C([O-])C=1C=CC=CC1NS(=O)(=O)C=2C=CC=C(C2)N3N=C(C)C(N=NC4=CC=C(C=C4O)[N+](=O)[O-])C3=O
InChI
InChI=1/C23H18N6O8S.Na/c1-13-21(25-24-19-10-9-15(29(34)35)12-20(19)30)22(31)28(26-13)14-5-4-6-16(11-14)38(36,37)27-18-8-3-2-7-17(18)23(32)33;/h2-12,21,27,30H,1H3,(H,32,33);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19N6O8S
Molecular Weight 560.07
AlogP 0.05
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 207.06
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 6054-90-6
NORMAN SUSDAT
CONTENTS