sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride

C25H23N4NaO11S3 — CID 173428602

IUPACsodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride
SMILESCCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)c2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O.[H-].[Na+]
InChIInChI=1S/C25H22N4O11S3.Na.H/c1-3-40-22-14-21(27-26-19-11-10-15(29(31)32)12-23(19)41(2,33)34)24-18(25(22)30)8-5-9-20(24)28-42(35,36)16-6-4-7-17(13-16)43(37,38)39;;/h4-14,28,30H,3H2,1-2H3,(H,37,38,39);;/q;+1;-1/b27-26+;;
InChIKeyLHJOCXDJUSRTQC-YOYNBWDYSA-N
MW674.67 g/mol
LogP1.84
Rot. Bonds10

About sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride

sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride (PubChem CID 173428602) has the molecular formula C25H23N4NaO11S3 and a molecular weight of 674.67 g/mol. Its IUPAC name is sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride
PubChem CID173428602
Molecular FormulaC25H23N4NaO11S3
Molecular Weight674.67 g/mol
Exact Mass674.04
IUPAC Namesodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride
SMILESCCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)c2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O.[H-].[Na+]
InChIInChI=1S/C25H22N4O11S3.Na.H/c1-3-40-22-14-21(27-26-19-11-10-15(29(31)32)12-23(19)41(2,33)34)24-18(25(22)30)8-5-9-20(24)28-42(35,36)16-6-4-7-17(13-16)43(37,38)39;;/h4-14,28,30H,3H2,1-2H3,(H,37,38,39);;/q;+1;-1/b27-26+;;
InChIKeyLHJOCXDJUSRTQC-YOYNBWDYSA-N
XLogP1.84
TPSA232.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid
CID 135675134
5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride
CID 135819037
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
CID 170854100
CID 170854100
N-[5-hydroxy-8-[(2-methyl-4-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]benzenesulfonamide
CID 158582080
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
7-chloro-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-ol
CID 136661111
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
CID 131883437
CID 131883437

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride?
The IUPAC name of sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride (CID 173428602) is sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride?
The canonical SMILES for sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride is CCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)c2c(NS(=O)(=O)c3cccc(S(=O)(=O)O)c3)cccc2c1O.[H-].[Na+].
What is the InChIKey of sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride?
The InChIKey is LHJOCXDJUSRTQC-YOYNBWDYSA-N. The full InChI is InChI=1S/C25H22N4O11S3.Na.H/c1-3-40-22-14-21(27-26-19-11-10-15(29(31)32)12-23(19)41(2,33)34)24-18(25(22)30)8-5-9-20(24)28-42(35,36)16-6-4-7-17(13-16)43(37,38)39;;/h4-14,28,30H,3H2,1-2H3,(H,37,38,39);;/q;+1;-1/b27-26+;;.
What are the key properties of sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride?
sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride has a molecular weight of 674.67 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173428602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).