[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C18H15BrN2O6S2 — CID 2358193

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NCc1ccco1
InChIInChI=1S/C18H15BrN2O6S2/c19-15-7-8-17(28-15)29(24,25)21-13-5-3-12(4-6-13)18(23)27-11-16(22)20-10-14-2-1-9-26-14/h1-9,21H,10-11H2,(H,20,22)
InChIKeyHLRKUDDDFJUJHZ-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.38
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 2358193) has the molecular formula C18H15BrN2O6S2 and a molecular weight of 499.36 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
PubChem CID2358193
Molecular FormulaC18H15BrN2O6S2
Molecular Weight499.36 g/mol
Exact Mass497.96
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NCc1ccco1
InChIInChI=1S/C18H15BrN2O6S2/c19-15-7-8-17(28-15)29(24,25)21-13-5-3-12(4-6-13)18(23)27-11-16(22)20-10-14-2-1-9-26-14/h1-9,21H,10-11H2,(H,20,22)
InChIKeyHLRKUDDDFJUJHZ-UHFFFAOYSA-N
XLogP3.38
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2714972
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2630934
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2428192
methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate
CID 25042935
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2352929
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552464
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 7949805
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2418521
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 38797770
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2355514

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 2358193) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is HLRKUDDDFJUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O6S2/c19-15-7-8-17(28-15)29(24,25)21-13-5-3-12(4-6-13)18(23)27-11-16(22)20-10-14-2-1-9-26-14/h1-9,21H,10-11H2,(H,20,22).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 499.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).