[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C21H23N3O9S — CID 55316026

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O9S/c1-14-3-4-15(11-19(14)34(29,30)23-7-9-32-10-8-23)21(26)33-13-20(25)22-17-6-5-16(24(27)28)12-18(17)31-2/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyXNVDZTZIBAPVCQ-UHFFFAOYSA-N
MW493.49 g/mol
LogP1.73
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55316026) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55316026
Molecular FormulaC21H23N3O9S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O9S/c1-14-3-4-15(11-19(14)34(29,30)23-7-9-32-10-8-23)21(26)33-13-20(25)22-17-6-5-16(24(27)28)12-18(17)31-2/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25)
InChIKeyXNVDZTZIBAPVCQ-UHFFFAOYSA-N
XLogP1.73
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.73
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-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3421483
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 5021735
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 4020245
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 55316026) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XNVDZTZIBAPVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O9S/c1-14-3-4-15(11-19(14)34(29,30)23-7-9-32-10-8-23)21(26)33-13-20(25)22-17-6-5-16(24(27)28)12-18(17)31-2/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 493.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55316026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).