sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate

C22H17ClN5NaO6S2 — CID 135853478

IUPACsodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2Cl)c(=O)c1/N=N/c1cccc(S(=O)(=O)Nc2ccccc2)c1.[Na+]
InChIInChI=1S/C22H18ClN5O6S2.Na/c1-14-21(22(29)28(26-14)20-11-10-18(13-19(20)23)36(32,33)34)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15;/h2-13,26-27H,1H3,(H,32,33,34);/q;+1/p-1/b25-24+;
InChIKeyNBHQVMLMQPBLLF-QREUMGABSA-M
MW569.98 g/mol
LogP1.25
Rot. Bonds7

About sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate

sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 135853478) has the molecular formula C22H17ClN5NaO6S2 and a molecular weight of 569.98 g/mol. Its IUPAC name is sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID135853478
Molecular FormulaC22H17ClN5NaO6S2
Molecular Weight569.98 g/mol
Exact Mass569.02
IUPAC Namesodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2Cl)c(=O)c1/N=N/c1cccc(S(=O)(=O)Nc2ccccc2)c1.[Na+]
InChIInChI=1S/C22H18ClN5O6S2.Na/c1-14-21(22(29)28(26-14)20-11-10-18(13-19(20)23)36(32,33)34)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15;/h2-13,26-27H,1H3,(H,32,33,34);/q;+1/p-1/b25-24+;
InChIKeyNBHQVMLMQPBLLF-QREUMGABSA-M
XLogP1.25
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.98
LogP ≤ 51.25
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
CID 135565927
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
2,5-dichloro-4-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonic acid
CID 135502771
CID 57354251
CID 57354251
disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 170839423
4-chloro-3-[4-[(4-hydroxyphenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136768381
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylazaniumyl)sulfonylphenolate;2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-(methylsulfamoyl)phenolate;cobalt(3+)
CID 170841730
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate (CID 135853478) is sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate is Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2Cl)c(=O)c1/N=N/c1cccc(S(=O)(=O)Nc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is NBHQVMLMQPBLLF-QREUMGABSA-M. The full InChI is InChI=1S/C22H18ClN5O6S2.Na/c1-14-21(22(29)28(26-14)20-11-10-18(13-19(20)23)36(32,33)34)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15;/h2-13,26-27H,1H3,(H,32,33,34);/q;+1/p-1/b25-24+;.
What are the key properties of sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate?
sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 569.98 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 135853478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).