[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C18H20BrN3O5S — CID 2346813

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C18H20BrN3O5S/c1-3-22(4-2)28(25,26)16-7-5-15(6-8-16)21-17(23)12-27-18(24)13-9-14(19)11-20-10-13/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyPORFPGVFAPANFA-UHFFFAOYSA-N
MW470.35 g/mol
LogP2.67
Rot. Bonds8

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2346813) has the molecular formula C18H20BrN3O5S and a molecular weight of 470.35 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2346813
Molecular FormulaC18H20BrN3O5S
Molecular Weight470.35 g/mol
Exact Mass469.03
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C18H20BrN3O5S/c1-3-22(4-2)28(25,26)16-7-5-15(6-8-16)21-17(23)12-27-18(24)13-9-14(19)11-20-10-13/h5-11H,3-4,12H2,1-2H3,(H,21,23)
InChIKeyPORFPGVFAPANFA-UHFFFAOYSA-N
XLogP2.67
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2434657
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 8709618

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2346813) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is PORFPGVFAPANFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5S/c1-3-22(4-2)28(25,26)16-7-5-15(6-8-16)21-17(23)12-27-18(24)13-9-14(19)11-20-10-13/h5-11H,3-4,12H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 470.35 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2346813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).