[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C21H23N3O8S — CID 3660278

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O8S/c25-20(22-18-3-1-2-4-19(18)24(27)28)15-32-21(26)10-7-16-5-8-17(9-6-16)33(29,30)23-11-13-31-14-12-23/h1-6,8-9H,7,10-15H2,(H,22,25)
InChIKeyXMRLKQXCHXFUMP-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.73
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 3660278) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID3660278
Molecular FormulaC21H23N3O8S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O8S/c25-20(22-18-3-1-2-4-19(18)24(27)28)15-32-21(26)10-7-16-5-8-17(9-6-16)33(29,30)23-11-13-31-14-12-23/h1-6,8-9H,7,10-15H2,(H,22,25)
InChIKeyXMRLKQXCHXFUMP-UHFFFAOYSA-N
XLogP1.73
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.73
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-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-(5-Morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenylacetate
CID 5110382
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-(4-nitrophenyl)acetate
CID 16278345
N-(4-fluoro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3656138
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-phenylacetate
CID 3903788
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2085638
[2-(2,4-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2097087
[2-(2-Cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 2355486
[2-(4-Cyanoanilino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 2357040
[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2390197
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2390201
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2432945

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 3660278) is [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is XMRLKQXCHXFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8S/c25-20(22-18-3-1-2-4-19(18)24(27)28)15-32-21(26)10-7-16-5-8-17(9-6-16)33(29,30)23-11-13-31-14-12-23/h1-6,8-9H,7,10-15H2,(H,22,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 477.50 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 3660278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).