[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H15N3O8S2 — CID 27028526

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O8S2/c1-29(25,26)13-5-4-10(7-12(13)19(23)24)15(21)27-9-14(20)18-16(22)17-8-11-3-2-6-28-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyRHMIXZRRWDGCDE-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.24
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 27028526) has the molecular formula C16H15N3O8S2 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID27028526
Molecular FormulaC16H15N3O8S2
Molecular Weight441.44 g/mol
Exact Mass441.03
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O8S2/c1-29(25,26)13-5-4-10(7-12(13)19(23)24)15(21)27-9-14(20)18-16(22)17-8-11-3-2-6-28-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyRHMIXZRRWDGCDE-UHFFFAOYSA-N
XLogP1.24
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 27270268
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55445341
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620623
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
CID 9473606
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 27028526) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is RHMIXZRRWDGCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8S2/c1-29(25,26)13-5-4-10(7-12(13)19(23)24)15(21)27-9-14(20)18-16(22)17-8-11-3-2-6-28-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 441.44 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 27028526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).