[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C20H19ClFN3O7S — CID 2514236

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClFN3O7S/c21-15-6-4-13(10-18(15)33(30,31)24-8-2-1-3-9-24)20(27)32-12-19(26)23-14-5-7-16(22)17(11-14)25(28)29/h4-7,10-11H,1-3,8-9,12H2,(H,23,26)
InChIKeyYMPOYQOFMOAMNN-UHFFFAOYSA-N
MW499.90 g/mol
LogP3.36
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2514236) has the molecular formula C20H19ClFN3O7S and a molecular weight of 499.90 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2514236
Molecular FormulaC20H19ClFN3O7S
Molecular Weight499.90 g/mol
Exact Mass499.06
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClFN3O7S/c21-15-6-4-13(10-18(15)33(30,31)24-8-2-1-3-9-24)20(27)32-12-19(26)23-14-5-7-16(22)17(11-14)25(28)29/h4-7,10-11H,1-3,8-9,12H2,(H,23,26)
InChIKeyYMPOYQOFMOAMNN-UHFFFAOYSA-N
XLogP3.36
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 2514236) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is YMPOYQOFMOAMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O7S/c21-15-6-4-13(10-18(15)33(30,31)24-8-2-1-3-9-24)20(27)32-12-19(26)23-14-5-7-16(22)17(11-14)25(28)29/h4-7,10-11H,1-3,8-9,12H2,(H,23,26).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 499.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2514236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).