sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide

C18H27N4NaO5S — CID 90475495

IUPACsodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide
SMILESCCCCC(CC)CNC(=O)[C-](/N=N/c1cc(S(N)(=O)=O)ccc1O)C(C)=O.[Na+]
InChIInChI=1S/C18H27N4O5S.Na/c1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;/h8-10,13,24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);/q-1;+1/b22-21+;
InChIKeyXKBIMMNEZBLEKD-QUABFQRHSA-N
MW434.49 g/mol
LogP-0.42
Rot. Bonds11

About sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide

sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide (PubChem CID 90475495) has the molecular formula C18H27N4NaO5S and a molecular weight of 434.49 g/mol. Its IUPAC name is sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound Namesodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide
PubChem CID90475495
Molecular FormulaC18H27N4NaO5S
Molecular Weight434.49 g/mol
Exact Mass434.16
IUPAC Namesodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide
SMILESCCCCC(CC)CNC(=O)[C-](/N=N/c1cc(S(N)(=O)=O)ccc1O)C(C)=O.[Na+]
InChIInChI=1S/C18H27N4O5S.Na/c1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;/h8-10,13,24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);/q-1;+1/b22-21+;
InChIKeyXKBIMMNEZBLEKD-QUABFQRHSA-N
XLogP-0.42
TPSA151.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

sodium;cobalt(3+);2-[[(Z)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-(2-ethylhexylamino)-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate
CID 135850416
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
1-ethyl-3-(2-ethylhexyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127714
1-(2-ethylhexyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111127852
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
5-chloro-N-(2-ethylhexyl)-2-hydroxybenzamide
CID 14692803
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
N-(2-ethylbutyl)-2-fluoro-5-sulfamoylbenzamide
CID 115626334
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218

Frequently Asked Questions

What is the IUPAC name of sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide (CID 90475495) is sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide is CCCCC(CC)CNC(=O)[C-](/N=N/c1cc(S(N)(=O)=O)ccc1O)C(C)=O.[Na+].
What is the InChIKey of sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is XKBIMMNEZBLEKD-QUABFQRHSA-N. The full InChI is InChI=1S/C18H27N4O5S.Na/c1-4-6-7-13(5-2)11-20-18(25)17(12(3)23)22-21-15-10-14(28(19,26)27)8-9-16(15)24;/h8-10,13,24H,4-7,11H2,1-3H3,(H,20,25)(H2,19,26,27);/q-1;+1/b22-21+;.
What are the key properties of sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide?
sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 434.49 g/mol, XLogP of -0.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-ethylhexyl)-2-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 90475495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).