(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

C15H11FN2O5S — CID 4855344

IUPAC(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESNC(=O)COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O5S/c16-10-2-4-11(5-3-10)24-13-6-1-9(7-12(13)18(21)22)15(20)23-8-14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyOSIDXZMUOZWTCA-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.53
Rot. Bonds6

About (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate

(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 4855344) has the molecular formula C15H11FN2O5S and a molecular weight of 350.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
PubChem CID4855344
Molecular FormulaC15H11FN2O5S
Molecular Weight350.33 g/mol
Exact Mass350.04
IUPAC Name(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
SMILESNC(=O)COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN2O5S/c16-10-2-4-11(5-3-10)24-13-6-1-9(7-12(13)18(21)22)15(20)23-8-14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyOSIDXZMUOZWTCA-UHFFFAOYSA-N
XLogP2.53
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate (CID 4855344) is (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is NC(=O)COC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is OSIDXZMUOZWTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O5S/c16-10-2-4-11(5-3-10)24-13-6-1-9(7-12(13)18(21)22)15(20)23-8-14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate?
(2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 350.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 4855344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).