disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate

C25H21N3Na2O9S3 — CID 102269106

IUPACdisodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)ccc1C.[Na+].[Na+]
InChIInChI=1S/C25H23N3O9S3.2Na/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37;;/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b27-26+;;
InChIKeyPAADLUNUXAUQFN-YOYNBWDYSA-L
MW649.64 g/mol
LogP-1.99
Rot. Bonds8

About disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate

disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate (PubChem CID 102269106) has the molecular formula C25H21N3Na2O9S3 and a molecular weight of 649.64 g/mol. Its IUPAC name is disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
PubChem CID102269106
Molecular FormulaC25H21N3Na2O9S3
Molecular Weight649.64 g/mol
Exact Mass649.02
IUPAC Namedisodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)ccc1C.[Na+].[Na+]
InChIInChI=1S/C25H23N3O9S3.2Na/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37;;/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b27-26+;;
InChIKeyPAADLUNUXAUQFN-YOYNBWDYSA-L
XLogP-1.99
TPSA196.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.64
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
methyl 6-amino-5-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 161224539
CID 137235002
CID 137235002
disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
CID 136632993
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate?
The IUPAC name of disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate (CID 102269106) is disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate?
The canonical SMILES for disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate is CCN(c1ccccc1)S(=O)(=O)c1cc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)ccc1C.[Na+].[Na+].
What is the InChIKey of disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate?
The InChIKey is PAADLUNUXAUQFN-YOYNBWDYSA-L. The full InChI is InChI=1S/C25H23N3O9S3.2Na/c1-3-28(19-7-5-4-6-8-19)38(30,31)22-14-18(11-9-16(22)2)26-27-25-21(29)12-10-17-13-20(39(32,33)34)15-23(24(17)25)40(35,36)37;;/h4-15,29H,3H2,1-2H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b27-26+;;.
What are the key properties of disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate?
disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate has a molecular weight of 649.64 g/mol, XLogP of -1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102269106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).