4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

C23H28FN5O5S — CID 176733565

IUPAC4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](CC1CCNCC1)C(=O)Nc1ccc(S(=O)(=O)NC2COC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O5S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)35(32,33)29-19-13-34-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyXXZXBSLLJYBGLQ-FQEVSTJZSA-N
MW505.57 g/mol
LogP1.02
Rot. Bonds9

About 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (PubChem CID 176733565) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
PubChem CID176733565
Molecular FormulaC23H28FN5O5S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](CC1CCNCC1)C(=O)Nc1ccc(S(=O)(=O)NC2COC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O5S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)35(32,33)29-19-13-34-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyXXZXBSLLJYBGLQ-FQEVSTJZSA-N
XLogP1.02
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.02
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-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (CID 176733565) is 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is O=C(N[C@@H](CC1CCNCC1)C(=O)Nc1ccc(S(=O)(=O)NC2COC2)nc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The InChIKey is XXZXBSLLJYBGLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)35(32,33)29-19-13-34-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30)/t20-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide has a molecular weight of 505.57 g/mol, XLogP of 1.02, 9 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-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 176733565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).