sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate

C23H16Cl2N5NaO6S — CID 135570496

IUPACsodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1/N=N/c1cc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C23H17Cl2N5O6S.Na/c1-12-21(22(32)30(28-12)14-6-4-5-13(24)9-14)27-26-18-10-16(25)20(11-19(18)31)37(35,36)29-17-8-3-2-7-15(17)23(33)34;/h2-11,21,29,31H,1H3,(H,33,34);/q;+1/p-1/b27-26+;
InChIKeyZSNAWJQXWUXEBG-JGUILPGDSA-M
MW584.37 g/mol
LogP0.74
Rot. Bonds7

About sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate

sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate (PubChem CID 135570496) has the molecular formula C23H16Cl2N5NaO6S and a molecular weight of 584.37 g/mol. Its IUPAC name is sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namesodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
PubChem CID135570496
Molecular FormulaC23H16Cl2N5NaO6S
Molecular Weight584.37 g/mol
Exact Mass583.01
IUPAC Namesodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C1/N=N/c1cc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C23H17Cl2N5O6S.Na/c1-12-21(22(32)30(28-12)14-6-4-5-13(24)9-14)27-26-18-10-16(25)20(11-19(18)31)37(35,36)29-17-8-3-2-7-15(17)23(33)34;/h2-11,21,29,31H,1H3,(H,33,34);/q;+1/p-1/b27-26+;
InChIKeyZSNAWJQXWUXEBG-JGUILPGDSA-M
XLogP0.74
TPSA163.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 99116533
2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
CID 129405975
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
diazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
CID 72941701
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
4-[4-[[3-[(2-ethylphenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 21124510
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate?
The IUPAC name of sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate (CID 135570496) is sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate.
What is the SMILES notation for sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate?
The canonical SMILES for sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate is CC1=NN(c2cccc(Cl)c2)C(=O)C1/N=N/c1cc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1O.[Na+].
What is the InChIKey of sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate?
The InChIKey is ZSNAWJQXWUXEBG-JGUILPGDSA-M. The full InChI is InChI=1S/C23H17Cl2N5O6S.Na/c1-12-21(22(32)30(28-12)14-6-4-5-13(24)9-14)27-26-18-10-16(25)20(11-19(18)31)37(35,36)29-17-8-3-2-7-15(17)23(33)34;/h2-11,21,29,31H,1H3,(H,33,34);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate?
sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate has a molecular weight of 584.37 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 135570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).