[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

C17H15ClN2O7S — CID 2662068

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O7S/c1-10-7-11(3-6-15(10)20(23)24)17(22)27-9-16(21)19-14-8-12(28(2,25)26)4-5-13(14)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyKAJKZNBZBABPJT-UHFFFAOYSA-N
MW426.83 g/mol
LogP2.76
Rot. Bonds6

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2662068) has the molecular formula C17H15ClN2O7S and a molecular weight of 426.83 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID2662068
Molecular FormulaC17H15ClN2O7S
Molecular Weight426.83 g/mol
Exact Mass426.03
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN2O7S/c1-10-7-11(3-6-15(10)20(23)24)17(22)27-9-16(21)19-14-8-12(28(2,25)26)4-5-13(14)18/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyKAJKZNBZBABPJT-UHFFFAOYSA-N
XLogP2.76
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 4001820
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662150

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 2662068) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is KAJKZNBZBABPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7S/c1-10-7-11(3-6-15(10)20(23)24)17(22)27-9-16(21)19-14-8-12(28(2,25)26)4-5-13(14)18/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 426.83 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).