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

C16H16BrN3O5S — CID 3502658

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrN3O5S/c1-20(2)26(23,24)14-5-3-4-13(7-14)19-15(21)10-25-16(22)11-6-12(17)9-18-8-11/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyWNDKSHNKBFVRNP-UHFFFAOYSA-N
MW442.29 g/mol
LogP1.89
Rot. Bonds6

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

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 3502658) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID3502658
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrN3O5S/c1-20(2)26(23,24)14-5-3-4-13(7-14)19-15(21)10-25-16(22)11-6-12(17)9-18-8-11/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyWNDKSHNKBFVRNP-UHFFFAOYSA-N
XLogP1.89
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 26178371
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 166207634
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536329
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777321
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4840689
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906032
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 3502658) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is WNDKSHNKBFVRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-20(2)26(23,24)14-5-3-4-13(7-14)19-15(21)10-25-16(22)11-6-12(17)9-18-8-11/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 442.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3502658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).