[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H20FN3O9S — CID 2355089

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20FN3O9S/c1-31-17-5-3-14(24(27)28)11-16(17)22-19(25)12-33-20(26)13-2-4-15(21)18(10-13)34(29,30)23-6-8-32-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyPFWBYCYPXNCTPJ-UHFFFAOYSA-N
MW497.46 g/mol
LogP1.56
Rot. Bonds8

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2355089) has the molecular formula C20H20FN3O9S and a molecular weight of 497.46 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2355089
Molecular FormulaC20H20FN3O9S
Molecular Weight497.46 g/mol
Exact Mass497.09
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20FN3O9S/c1-31-17-5-3-14(24(27)28)11-16(17)22-19(25)12-33-20(26)13-2-4-15(21)18(10-13)34(29,30)23-6-8-32-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyPFWBYCYPXNCTPJ-UHFFFAOYSA-N
XLogP1.56
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2355089) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PFWBYCYPXNCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O9S/c1-31-17-5-3-14(24(27)28)11-16(17)22-19(25)12-33-20(26)13-2-4-15(21)18(10-13)34(29,30)23-6-8-32-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 497.46 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2355089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).