3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

C22H21N5O6S — CID 150121032

IUPAC3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESCCNC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c1O
InChIInChI=1S/C22H21N5O6S/c1-2-23-20(28)12-14-11-16(13-18(21(14)29)22(30)31)26-25-15-6-8-17(9-7-15)34(32,33)27-19-5-3-4-10-24-19/h3-11,13,29H,2,12H2,1H3,(H,23,28)(H,24,27)(H,30,31)/b26-25+
InChIKeyDZGFUVWUAZZAPF-OCEACIFDSA-N
MW483.51 g/mol
LogP3.38
Rot. Bonds9

About 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (PubChem CID 150121032) has the molecular formula C22H21N5O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
PubChem CID150121032
Molecular FormulaC22H21N5O6S
Molecular Weight483.51 g/mol
Exact Mass483.12
IUPAC Name3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESCCNC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c1O
InChIInChI=1S/C22H21N5O6S/c1-2-23-20(28)12-14-11-16(13-18(21(14)29)22(30)31)26-25-15-6-8-17(9-7-15)34(32,33)27-19-5-3-4-10-24-19/h3-11,13,29H,2,12H2,1H3,(H,23,28)(H,24,27)(H,30,31)/b26-25+
InChIKeyDZGFUVWUAZZAPF-OCEACIFDSA-N
XLogP3.38
TPSA170.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150955882
4-[(4-hydroxy-3-propanoylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 167078695
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
CID 170455182
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 174831495
4-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 72735611
4-[cyclohexyl(methyl)amino]-2-hydroxy-3-(2-oxoethyl)-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150943844
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966023
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl](14C)benzoic acid
CID 136795422
[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
CID 144798775
N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 725106
5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
CID 90323434
(2-oxo-2-piperazin-1-ylethyl) 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966021

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid (CID 150121032) is 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is CCNC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C(=O)O)c1O.
What is the InChIKey of 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
The InChIKey is DZGFUVWUAZZAPF-OCEACIFDSA-N. The full InChI is InChI=1S/C22H21N5O6S/c1-2-23-20(28)12-14-11-16(13-18(21(14)29)22(30)31)26-25-15-6-8-17(9-7-15)34(32,33)27-19-5-3-4-10-24-19/h3-11,13,29H,2,12H2,1H3,(H,23,28)(H,24,27)(H,30,31)/b26-25+.
What are the key properties of 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid?
3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid has a molecular weight of 483.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 150121032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).