[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate

C17H18BrNO5S2 — CID 42984824

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H18BrNO5S2/c1-3-11(2)19-26(22,23)13-6-4-12(5-7-13)17(21)24-10-14(20)15-8-9-16(18)25-15/h4-9,11,19H,3,10H2,1-2H3
InChIKeyPXHBBCRQWGLMQX-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.63
Rot. Bonds8

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate (PubChem CID 42984824) has the molecular formula C17H18BrNO5S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
PubChem CID42984824
Molecular FormulaC17H18BrNO5S2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C17H18BrNO5S2/c1-3-11(2)19-26(22,23)13-6-4-12(5-7-13)17(21)24-10-14(20)15-8-9-16(18)25-15/h4-9,11,19H,3,10H2,1-2H3
InChIKeyPXHBBCRQWGLMQX-UHFFFAOYSA-N
XLogP3.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 18202847
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8568379
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46793607
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792381
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828203
5-bromo-N-[(2R)-butan-2-yl]thiophene-2-sulfonamide
CID 848230
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828201

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate (CID 42984824) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate is CCC(C)NS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate?
The InChIKey is PXHBBCRQWGLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S2/c1-3-11(2)19-26(22,23)13-6-4-12(5-7-13)17(21)24-10-14(20)15-8-9-16(18)25-15/h4-9,11,19H,3,10H2,1-2H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate has a molecular weight of 460.37 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 42984824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).