[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

C19H16F2N2O5S — CID 55449852

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C19H16F2N2O5S/c1-3-9-22-29(26,27)15-6-4-5-13(10-15)19(25)28-12(2)18(24)23-17-8-7-14(20)11-16(17)21/h1,4-8,10-12,22H,9H2,2H3,(H,23,24)
InChIKeyXFZSSALWNCNWRY-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.06
Rot. Bonds7

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 55449852) has the molecular formula C19H16F2N2O5S and a molecular weight of 422.41 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID55449852
Molecular FormulaC19H16F2N2O5S
Molecular Weight422.41 g/mol
Exact Mass422.07
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C19H16F2N2O5S/c1-3-9-22-29(26,27)15-6-4-5-13(10-15)19(25)28-12(2)18(24)23-17-8-7-14(20)11-16(17)21/h1,4-8,10-12,22H,9H2,2H3,(H,23,24)
InChIKeyXFZSSALWNCNWRY-UHFFFAOYSA-N
XLogP2.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55480575
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 41104549
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
CID 55421802
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 55449852) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is XFZSSALWNCNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5S/c1-3-9-22-29(26,27)15-6-4-5-13(10-15)19(25)28-12(2)18(24)23-17-8-7-14(20)11-16(17)21/h1,4-8,10-12,22H,9H2,2H3,(H,23,24).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 422.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 55449852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).