[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

C22H17FN2O8S — CID 2670138

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESO=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O8S/c23-17-8-4-15(5-9-17)13-24-21(26)14-32-22(27)16-6-10-19(11-7-16)33-34(30,31)20-3-1-2-18(12-20)25(28)29/h1-12H,13-14H2,(H,24,26)
InChIKeyYHPRMBBUPMEHBZ-UHFFFAOYSA-N
MW488.45 g/mol
LogP2.97
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (PubChem CID 2670138) has the molecular formula C22H17FN2O8S and a molecular weight of 488.45 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
PubChem CID2670138
Molecular FormulaC22H17FN2O8S
Molecular Weight488.45 g/mol
Exact Mass488.07
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
SMILESO=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O8S/c23-17-8-4-15(5-9-17)13-24-21(26)14-32-22(27)16-6-10-19(11-7-16)33-34(30,31)20-3-1-2-18(12-20)25(28)29/h1-12H,13-14H2,(H,24,26)
InChIKeyYHPRMBBUPMEHBZ-UHFFFAOYSA-N
XLogP2.97
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 52.97
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2669560
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2418521
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate (CID 2670138) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is O=C(COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is YHPRMBBUPMEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O8S/c23-17-8-4-15(5-9-17)13-24-21(26)14-32-22(27)16-6-10-19(11-7-16)33-34(30,31)20-3-1-2-18(12-20)25(28)29/h1-12H,13-14H2,(H,24,26).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 488.45 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2670138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).