[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C20H16ClNO5S2 — CID 2680115

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-22(15-5-3-2-4-6-15)29(25,26)16-9-7-14(8-10-16)20(24)27-13-17(23)18-11-12-19(21)28-18/h2-12H,13H2,1H3
InChIKeyKLBIWZIDOQAEBK-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.27
Rot. Bonds7

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2680115) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2680115
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-22(15-5-3-2-4-6-15)29(25,26)16-9-7-14(8-10-16)20(24)27-13-17(23)18-11-12-19(21)28-18/h2-12H,13H2,1H3
InChIKeyKLBIWZIDOQAEBK-UHFFFAOYSA-N
XLogP4.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598584
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768017
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2689740
2-(2-chlorophenoxy)ethyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598482
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2680115) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KLBIWZIDOQAEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-22(15-5-3-2-4-6-15)29(25,26)16-9-7-14(8-10-16)20(24)27-13-17(23)18-11-12-19(21)28-18/h2-12H,13H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 449.94 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).