[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane

C29H36N4O5S — CID 144798775

IUPAC[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
SMILESCC.CCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(C)=O
InChIInChI=1S/C27H30N4O5S.C2H6/c1-3-4-5-6-7-11-27(33)36-25-17-14-22(19-24(25)20(2)32)30-29-21-12-15-23(16-13-21)37(34,35)31-26-10-8-9-18-28-26;1-2/h8-10,12-19H,3-7,11H2,1-2H3,(H,28,31);1-2H3/b30-29+;
InChIKeyTYRANBCLJSKSKT-BXGDTPBJSA-N
MW552.70 g/mol
LogP7.79
Rot. Bonds13

About [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane

[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane (PubChem CID 144798775) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane.

Molecular Properties

Compound Name[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
PubChem CID144798775
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
SMILESCC.CCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(C)=O
InChIInChI=1S/C27H30N4O5S.C2H6/c1-3-4-5-6-7-11-27(33)36-25-17-14-22(19-24(25)20(2)32)30-29-21-12-15-23(16-13-21)37(34,35)31-26-10-8-9-18-28-26;1-2/h8-10,12-19H,3-7,11H2,1-2H3,(H,28,31);1-2H3/b30-29+;
InChIKeyTYRANBCLJSKSKT-BXGDTPBJSA-N
XLogP7.79
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol
CID 144798807
5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
CID 90323434
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
CID 170455182
3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150955882
diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate
CID 166070312
3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150121032
N-[4-(pyridin-2-ylsulfamoyl)phenyl]pentanamide
CID 19176522
4-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 72735611
[2-acetyl-4-[[4-(octanoylcarbamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 144798811
4-chloro-3-pentoxy-N-pyridin-2-ylbenzenesulfonamide
CID 35203130
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl](14C)benzoic acid
CID 136795422
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966023

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane?
The IUPAC name of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane (CID 144798775) is [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane.
What is the SMILES notation for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane?
The canonical SMILES for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane is CC.CCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C(C)=O.
What is the InChIKey of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane?
The InChIKey is TYRANBCLJSKSKT-BXGDTPBJSA-N. The full InChI is InChI=1S/C27H30N4O5S.C2H6/c1-3-4-5-6-7-11-27(33)36-25-17-14-22(19-24(25)20(2)32)30-29-21-12-15-23(16-13-21)37(34,35)31-26-10-8-9-18-28-26;1-2/h8-10,12-19H,3-7,11H2,1-2H3,(H,28,31);1-2H3/b30-29+;.
What are the key properties of [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane?
[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane has a molecular weight of 552.70 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane is sourced from PubChem (CID 144798775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).