[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

C23H18F3N3O8S — CID 2575930

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C23H18F3N3O8S/c1-12(22(30)27-17-9-8-16(24)20(25)21(17)26)37-23(31)13-3-6-15(7-4-13)38(34,35)28-18-11-14(29(32)33)5-10-19(18)36-2/h3-12,28H,1-2H3,(H,27,30)/t12-/m0/s1
InChIKeyNIYIYWXKHVZLIR-LBPRGKRZSA-N
MW553.47 g/mol
LogP4.01
Rot. Bonds9

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 2575930) has the molecular formula C23H18F3N3O8S and a molecular weight of 553.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID2575930
Molecular FormulaC23H18F3N3O8S
Molecular Weight553.47 g/mol
Exact Mass553.08
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C23H18F3N3O8S/c1-12(22(30)27-17-9-8-16(24)20(25)21(17)26)37-23(31)13-3-6-15(7-4-13)38(34,35)28-18-11-14(29(32)33)5-10-19(18)36-2/h3-12,28H,1-2H3,(H,27,30)/t12-/m0/s1
InChIKeyNIYIYWXKHVZLIR-LBPRGKRZSA-N
XLogP4.01
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate (CID 2575930) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is NIYIYWXKHVZLIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F3N3O8S/c1-12(22(30)27-17-9-8-16(24)20(25)21(17)26)37-23(31)13-3-6-15(7-4-13)38(34,35)28-18-11-14(29(32)33)5-10-19(18)36-2/h3-12,28H,1-2H3,(H,27,30)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 553.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2575930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).