4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

C26H31FN6O4S — CID 165121967

IUPAC4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN6O4S/c1-33-22(12-15-29-33)17-30-38(36,37)23-8-6-21(7-9-23)31-26(35)24(16-18-10-13-28-14-11-18)32-25(34)19-2-4-20(27)5-3-19/h2-9,12,15,18,24,28,30H,10-11,13-14,16-17H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyZGSPXGXRTBLNFH-DEOSSOPVSA-N
MW542.64 g/mol
LogP2.16
Rot. Bonds10

About 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (PubChem CID 165121967) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
PubChem CID165121967
Molecular FormulaC26H31FN6O4S
Molecular Weight542.64 g/mol
Exact Mass542.21
IUPAC Name4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN6O4S/c1-33-22(12-15-29-33)17-30-38(36,37)23-8-6-21(7-9-23)31-26(35)24(16-18-10-13-28-14-11-18)32-25(34)19-2-4-20(27)5-3-19/h2-9,12,15,18,24,28,30H,10-11,13-14,16-17H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyZGSPXGXRTBLNFH-DEOSSOPVSA-N
XLogP2.16
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (CID 165121967) is 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is Cn1nccc1CNS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCNCC2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The InChIKey is ZGSPXGXRTBLNFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-33-22(12-15-29-33)17-30-38(36,37)23-8-6-21(7-9-23)31-26(35)24(16-18-10-13-28-14-11-18)32-25(34)19-2-4-20(27)5-3-19/h2-9,12,15,18,24,28,30H,10-11,13-14,16-17H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide has a molecular weight of 542.64 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 165121967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).