[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate

C15H15N3O7S2 — CID 46458891

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S2/c1-10-4-5-11(7-12(10)18(21)22)17-13(19)9-25-14(20)8-16-27(23,24)15-3-2-6-26-15/h2-7,16H,8-9H2,1H3,(H,17,19)
InChIKeyBFHSCEURHLYBJG-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.42
Rot. Bonds8

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate (PubChem CID 46458891) has the molecular formula C15H15N3O7S2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
PubChem CID46458891
Molecular FormulaC15H15N3O7S2
Molecular Weight413.43 g/mol
Exact Mass413.04
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S2/c1-10-4-5-11(7-12(10)18(21)22)17-13(19)9-25-14(20)8-16-27(23,24)15-3-2-6-26-15/h2-7,16H,8-9H2,1H3,(H,17,19)
InChIKeyBFHSCEURHLYBJG-UHFFFAOYSA-N
XLogP1.42
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(3-fluoro-4-methylphenyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 3238020
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035913
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2496692
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065278
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906217
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate (CID 46458891) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate is Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate?
The InChIKey is BFHSCEURHLYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S2/c1-10-4-5-11(7-12(10)18(21)22)17-13(19)9-25-14(20)8-16-27(23,24)15-3-2-6-26-15/h2-7,16H,8-9H2,1H3,(H,17,19).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate has a molecular weight of 413.43 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 46458891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).