[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C21H23N3O9S — CID 42969797

IUPAC[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O9S/c1-15(33-20(25)14-32-19-8-3-2-7-18(19)24(27)28)21(26)22-16-5-4-6-17(13-16)34(29,30)23-9-11-31-12-10-23/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)
InChIKeyAGLIEBWMXUTVMO-UHFFFAOYSA-N
MW493.49 g/mol
LogP1.56
Rot. Bonds9

About [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 42969797) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID42969797
Molecular FormulaC21H23N3O9S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O9S/c1-15(33-20(25)14-32-19-8-3-2-7-18(19)24(27)28)21(26)22-16-5-4-6-17(13-16)34(29,30)23-9-11-31-12-10-23/h2-8,13,15H,9-12,14H2,1H3,(H,22,26)
InChIKeyAGLIEBWMXUTVMO-UHFFFAOYSA-N
XLogP1.56
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 42969863
[(1S)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 98386271
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 3628990
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
2-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3904274
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545677
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033

Frequently Asked Questions

What is the IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 42969797) is [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is AGLIEBWMXUTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O9S/c1-15(33-20(25)14-32-19-8-3-2-7-18(19)24(27)28)21(26)22-16-5-4-6-17(13-16)34(29,30)23-9-11-31-12-10-23/h2-8,13,15H,9-12,14H2,1H3,(H,22,26).
What are the key properties of [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 493.49 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 42969797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).