[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate

C15H14BrN3O6S2 — CID 27271058

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1
InChIInChI=1S/C15H14BrN3O6S2/c16-12-4-3-10(27(17,23)24)6-11(12)14(21)25-8-13(20)19-15(22)18-7-9-2-1-5-26-9/h1-6H,7-8H2,(H2,17,23,24)(H2,18,19,20,22)
InChIKeyZWBNCXSIDAPRRX-UHFFFAOYSA-N
MW476.33 g/mol
LogP1.34
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate (PubChem CID 27271058) has the molecular formula C15H14BrN3O6S2 and a molecular weight of 476.33 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
PubChem CID27271058
Molecular FormulaC15H14BrN3O6S2
Molecular Weight476.33 g/mol
Exact Mass474.95
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1
InChIInChI=1S/C15H14BrN3O6S2/c16-12-4-3-10(27(17,23)24)6-11(12)14(21)25-8-13(20)19-15(22)18-7-9-2-1-5-26-9/h1-6H,7-8H2,(H2,17,23,24)(H2,18,19,20,22)
InChIKeyZWBNCXSIDAPRRX-UHFFFAOYSA-N
XLogP1.34
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 31801854
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 27270268
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 39599777
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27028616
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
2-bromo-N-ethyl-5-sulfamoyl-N-(thiophen-2-ylmethyl)benzamide
CID 33031977
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55445341
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531108

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate (CID 27271058) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate?
The InChIKey is ZWBNCXSIDAPRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O6S2/c16-12-4-3-10(27(17,23)24)6-11(12)14(21)25-8-13(20)19-15(22)18-7-9-2-1-5-26-9/h1-6H,7-8H2,(H2,17,23,24)(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate has a molecular weight of 476.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 27271058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).