[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

C16H15ClFN3O5S — CID 18226839

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C16H15ClFN3O5S/c1-9(15(22)21-13-4-3-7-20-14(13)17)26-16(23)11-8-10(5-6-12(11)18)27(24,25)19-2/h3-9,19H,1-2H3,(H,21,22)
InChIKeyIEWFRZHDVPVOCK-UHFFFAOYSA-N
MW415.83 g/mol
LogP1.97
Rot. Bonds6

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18226839) has the molecular formula C16H15ClFN3O5S and a molecular weight of 415.83 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18226839
Molecular FormulaC16H15ClFN3O5S
Molecular Weight415.83 g/mol
Exact Mass415.04
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C16H15ClFN3O5S/c1-9(15(22)21-13-4-3-7-20-14(13)17)26-16(23)11-8-10(5-6-12(11)18)27(24,25)19-2/h3-9,19H,1-2H3,(H,21,22)
InChIKeyIEWFRZHDVPVOCK-UHFFFAOYSA-N
XLogP1.97
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18226839) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is IEWFRZHDVPVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O5S/c1-9(15(22)21-13-4-3-7-20-14(13)17)26-16(23)11-8-10(5-6-12(11)18)27(24,25)19-2/h3-9,19H,1-2H3,(H,21,22).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 415.83 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18226839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).