4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide

C26H24FN5O4S — CID 165122049

IUPAC4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccn[nH]2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN5O4S/c27-20-8-6-19(7-9-20)25(33)31-24(16-18-4-2-1-3-5-18)26(34)30-21-10-12-23(13-11-21)37(35,36)29-17-22-14-15-28-32-22/h1-15,24,29H,16-17H2,(H,28,32)(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyXIMIUJJXVNRUIJ-DEOSSOPVSA-N
MW521.57 g/mol
LogP3.01
Rot. Bonds10

About 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide

4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide (PubChem CID 165122049) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide
PubChem CID165122049
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccn[nH]2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H24FN5O4S/c27-20-8-6-19(7-9-20)25(33)31-24(16-18-4-2-1-3-5-18)26(34)30-21-10-12-23(13-11-21)37(35,36)29-17-22-14-15-28-32-22/h1-15,24,29H,16-17H2,(H,28,32)(H,30,34)(H,31,33)/t24-/m0/s1
InChIKeyXIMIUJJXVNRUIJ-DEOSSOPVSA-N
XLogP3.01
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide (CID 165122049) is 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccn[nH]2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide?
The InChIKey is XIMIUJJXVNRUIJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c27-20-8-6-19(7-9-20)25(33)31-24(16-18-4-2-1-3-5-18)26(34)30-21-10-12-23(13-11-21)37(35,36)29-17-22-14-15-28-32-22/h1-15,24,29H,16-17H2,(H,28,32)(H,30,34)(H,31,33)/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide has a molecular weight of 521.57 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-oxo-3-phenyl-1-[4-(1H-pyrazol-5-ylmethylsulfamoyl)anilino]propan-2-yl]benzamide is sourced from PubChem (CID 165122049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).