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

C22H18N2O8S — CID 2620623

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O8S/c1-33(29,30)20-12-7-15(13-19(20)24(27)28)22(26)31-14-21(25)23-16-8-10-18(11-9-16)32-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,25)
InChIKeyDFYCOCUSIOYJHM-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.59
Rot. Bonds8

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

[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620623) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620623
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O8S/c1-33(29,30)20-12-7-15(13-19(20)24(27)28)22(26)31-14-21(25)23-16-8-10-18(11-9-16)32-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,25)
InChIKeyDFYCOCUSIOYJHM-UHFFFAOYSA-N
XLogP3.59
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620623) is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is DFYCOCUSIOYJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S/c1-33(29,30)20-12-7-15(13-19(20)24(27)28)22(26)31-14-21(25)23-16-8-10-18(11-9-16)32-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 470.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).