diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate

C24H33N3O6S — CID 166070312

IUPACdiethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate
SMILESCCCCCC(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H33N3O6S/c1-4-7-8-11-20(22(23(28)32-5-2)24(29)33-6-3)26-18-13-15-19(16-14-18)34(30,31)27-21-12-9-10-17-25-21/h9-10,12-17,20,22,26H,4-8,11H2,1-3H3,(H,25,27)
InChIKeyRVKMDWZRGIFJSD-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.99
Rot. Bonds14

About diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate

diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate (PubChem CID 166070312) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate
PubChem CID166070312
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Namediethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate
SMILESCCCCCC(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H33N3O6S/c1-4-7-8-11-20(22(23(28)32-5-2)24(29)33-6-3)26-18-13-15-19(16-14-18)34(30,31)27-21-12-9-10-17-25-21/h9-10,12-17,20,22,26H,4-8,11H2,1-3H3,(H,25,27)
InChIKeyRVKMDWZRGIFJSD-UHFFFAOYSA-N
XLogP3.99
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R)-1-[4-(1,3-oxazol-2-ylsulfamoyl)anilino]hexyl]propanedioate
CID 166524042
N-[4-(pyridin-2-ylsulfamoyl)phenyl]pentanamide
CID 19176522
4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
4-[(4-ethoxyphenyl)sulfonylamino]-N-pyridin-2-ylbenzenesulfonamide
CID 92674441
N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 725106
2-ethoxy-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078176
3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 19204194
4-propyl-N-pyridin-2-ylbenzenesulfonamide
CID 3269642
[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
CID 144798775
2-(2-methylphenoxy)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 43885240
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
2-chloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 71300028

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The IUPAC name of diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate (CID 166070312) is diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The canonical SMILES for diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate is CCCCCC(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate?
The InChIKey is RVKMDWZRGIFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-4-7-8-11-20(22(23(28)32-5-2)24(29)33-6-3)26-18-13-15-19(16-14-18)34(30,31)27-21-12-9-10-17-25-21/h9-10,12-17,20,22,26H,4-8,11H2,1-3H3,(H,25,27).
What are the key properties of diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate?
diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate has a molecular weight of 491.61 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[4-(pyridin-2-ylsulfamoyl)anilino]hexyl]propanedioate is sourced from PubChem (CID 166070312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).