4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide

C23H27F4N3O4S — CID 165122300

About 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide (PubChem CID 165122300) has the molecular formula C23H27F4N3O4S and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide
• PubChem CID: 165122300
• Molecular Formula: C23H27F4N3O4S
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.17
• IUPAC Name: 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc1
• InChI: InChI=1S/C23H27F4N3O4S/c1-14(2)13-19(29-20(31)15-5-7-16(24)8-6-15)21(32)28-17-9-11-18(12-10-17)35(33,34)30-22(3,4)23(25,26)27/h5-12,14,19,30H,13H2,1-4H3,(H,28,32)(H,29,31)/t19-/m0/s1
• InChIKey: ZUWXCTPLVQQRDW-IBGZPJMESA-N
• XLogP: 4.23
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide (CID 165122300) is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc1.

What is the InChIKey of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide?

The InChIKey is ZUWXCTPLVQQRDW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F4N3O4S/c1-14(2)13-19(29-20(31)15-5-7-16(24)8-6-15)21(32)28-17-9-11-18(12-10-17)35(33,34)30-22(3,4)23(25,26)27/h5-12,14,19,30H,13H2,1-4H3,(H,28,32)(H,29,31)/t19-/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide?

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide has a molecular weight of 517.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]pentan-2-yl]benzamide is sourced from PubChem (CID 165122300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).