[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate

C16H15ClN2O6S2 — CID 27270268

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCc2cccs2)ccc1Cl
InChIInChI=1S/C16H15ClN2O6S2/c1-27(23,24)13-7-10(4-5-12(13)17)15(21)25-9-14(20)19-16(22)18-8-11-3-2-6-26-11/h2-7H,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyQWRNLSZNUAAZTC-UHFFFAOYSA-N
MW430.89 g/mol
LogP1.99
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 27270268) has the molecular formula C16H15ClN2O6S2 and a molecular weight of 430.89 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID27270268
Molecular FormulaC16H15ClN2O6S2
Molecular Weight430.89 g/mol
Exact Mass430.01
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCc2cccs2)ccc1Cl
InChIInChI=1S/C16H15ClN2O6S2/c1-27(23,24)13-7-10(4-5-12(13)17)15(21)25-9-14(20)19-16(22)18-8-11-3-2-6-26-11/h2-7H,8-9H2,1H3,(H2,18,19,20,22)
InChIKeyQWRNLSZNUAAZTC-UHFFFAOYSA-N
XLogP1.99
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55445341
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ylmethyl)benzoate
CID 9473607
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
CID 9473606
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974346
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 31801854
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615149
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate (CID 27270268) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCc2cccs2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is QWRNLSZNUAAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S2/c1-27(23,24)13-7-10(4-5-12(13)17)15(21)25-9-14(20)19-16(22)18-8-11-3-2-6-26-11/h2-7H,8-9H2,1H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 430.89 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 27270268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).