tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate

C74H55Cl5K4N14Na2O23S3 — CID 159146654

IUPACtetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate
SMILESCC(C)(C)C1=Nn2nc(-c3ccc(NS(=O)(=O)c4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)nc2/C1=N\c1cc(Cl)c(O)c(Cl)c1.COC(=O)c1cc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc4)nc32)cc(Cl)c1O.O=C([O-])c1cc(S(=O)(=O)[O-])ccc1OCCC/N=N/c1cc(Cl)c(O)c(Cl)c1.[K+].[K+].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C30H25ClN6O9S.C28H22Cl2N6O7S.C16H14Cl2N2O7S.4K.2Na/c1-30(2,3)24-22(32-18-12-20(29(43)46-4)23(38)21(31)13-18)26-33-25(35-37(26)34-24)14-5-7-17(8-6-14)36-47(44,45)19-10-15(27(39)40)9-16(11-19)28(41)42;1-28(2,3)23-21(31-17-11-19(29)22(37)20(30)12-17)25-32-24(34-36(25)33-23)13-4-6-16(7-5-13)35-44(42,43)18-9-14(26(38)39)8-15(10-18)27(40)41;17-12-6-9(7-13(18)15(12)21)20-19-4-1-5-27-14-3-2-10(28(24,25)26)8-11(14)16(22)23;;;;;;/h5-13,36,38H,1-4H3,(H,39,40)(H,41,42);4-12,35,37H,1-3H3,(H,38,39)(H,40,41);2-3,6-8,21H,1,4-5H2,(H,22,23)(H,24,25,26);;;;;;/q;;;6*+1/p-6/b32-22-;31-21-;20-19+;;;;;;
InChIKeyKITMFCOXZCMONL-YDFGLSBXSA-H
MW1984.17 g/mol
LogP-10.58
Rot. Bonds23

About tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate

tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate (PubChem CID 159146654) has the molecular formula C74H55Cl5K4N14Na2O23S3 and a molecular weight of 1984.17 g/mol. Its IUPAC name is tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate.

Molecular Properties

Compound Nametetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate
PubChem CID159146654
Molecular FormulaC74H55Cl5K4N14Na2O23S3
Molecular Weight1984.17 g/mol
Exact Mass1979.95
IUPAC Nametetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate
SMILESCC(C)(C)C1=Nn2nc(-c3ccc(NS(=O)(=O)c4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)nc2/C1=N\c1cc(Cl)c(O)c(Cl)c1.COC(=O)c1cc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc4)nc32)cc(Cl)c1O.O=C([O-])c1cc(S(=O)(=O)[O-])ccc1OCCC/N=N/c1cc(Cl)c(O)c(Cl)c1.[K+].[K+].[K+].[K+].[Na+].[Na+]
InChIInChI=1S/C30H25ClN6O9S.C28H22Cl2N6O7S.C16H14Cl2N2O7S.4K.2Na/c1-30(2,3)24-22(32-18-12-20(29(43)46-4)23(38)21(31)13-18)26-33-25(35-37(26)34-24)14-5-7-17(8-6-14)36-47(44,45)19-10-15(27(39)40)9-16(11-19)28(41)42;1-28(2,3)23-21(31-17-11-19(29)22(37)20(30)12-17)25-32-24(34-36(25)33-23)13-4-6-16(7-5-13)35-44(42,43)18-9-14(26(38)39)8-15(10-18)27(40)41;17-12-6-9(7-13(18)15(12)21)20-19-4-1-5-27-14-3-2-10(28(24,25)26)8-11(14)16(22)23;;;;;;/h5-13,36,38H,1-4H3,(H,39,40)(H,41,42);4-12,35,37H,1-3H3,(H,38,39)(H,40,41);2-3,6-8,21H,1,4-5H2,(H,22,23)(H,24,25,26);;;;;;/q;;;6*+1/p-6/b32-22-;31-21-;20-19+;;;;;;
InChIKeyKITMFCOXZCMONL-YDFGLSBXSA-H
XLogP-10.58
TPSA581.99 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001984.17
LogP ≤ 5-10.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate with MolForge

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[6-tert-butyl-7-[4-(2-cyano-1-ethylaziridin-1-ium-1-yl)phenyl]iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]octanamide
CID 59912352
methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
CID 58937229
ethyl 4-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]sulfonylamino]benzoate
CID 1204216
2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009499
4-[(4-chloro-2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 15944041
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
4-[(5-fluoro-2-methoxyphenyl)sulfonylamino]benzoate
CID 7312195
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
CID 25230924

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate?
The IUPAC name of tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate (CID 159146654) is tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate.
What is the SMILES notation for tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate?
The canonical SMILES for tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate is CC(C)(C)C1=Nn2nc(-c3ccc(NS(=O)(=O)c4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)nc2/C1=N\c1cc(Cl)c(O)c(Cl)c1.COC(=O)c1cc(/N=C2/C(C(C)(C)C)=Nn3nc(-c4ccc(NS(=O)(=O)c5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc4)nc32)cc(Cl)c1O.O=C([O-])c1cc(S(=O)(=O)[O-])ccc1OCCC/N=N/c1cc(Cl)c(O)c(Cl)c1.[K+].[K+].[K+].[K+].[Na+].[Na+].
What is the InChIKey of tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate?
The InChIKey is KITMFCOXZCMONL-YDFGLSBXSA-H. The full InChI is InChI=1S/C30H25ClN6O9S.C28H22Cl2N6O7S.C16H14Cl2N2O7S.4K.2Na/c1-30(2,3)24-22(32-18-12-20(29(43)46-4)23(38)21(31)13-18)26-33-25(35-37(26)34-24)14-5-7-17(8-6-14)36-47(44,45)19-10-15(27(39)40)9-16(11-19)28(41)42;1-28(2,3)23-21(31-17-11-19(29)22(37)20(30)12-17)25-32-24(34-36(25)33-23)13-4-6-16(7-5-13)35-44(42,43)18-9-14(26(38)39)8-15(10-18)27(40)41;17-12-6-9(7-13(18)15(12)21)20-19-4-1-5-27-14-3-2-10(28(24,25)26)8-11(14)16(22)23;;;;;;/h5-13,36,38H,1-4H3,(H,39,40)(H,41,42);4-12,35,37H,1-3H3,(H,38,39)(H,40,41);2-3,6-8,21H,1,4-5H2,(H,22,23)(H,24,25,26);;;;;;/q;;;6*+1/p-6/b32-22-;31-21-;20-19+;;;;;;.
What are the key properties of tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate?
tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate has a molecular weight of 1984.17 g/mol, XLogP of -10.58, 23 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;disodium;5-[[4-[6-tert-butyl-7-(3-chloro-4-hydroxy-5-methoxycarbonylphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;5-[[4-[6-tert-butyl-7-(3,5-dichloro-4-hydroxyphenyl)iminopyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]sulfamoyl]benzene-1,3-dicarboxylate;2-[3-[(3,5-dichloro-4-hydroxyphenyl)diazenyl]propoxy]-5-sulfonatobenzoate is sourced from PubChem (CID 159146654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).