4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide

C26H34FN3O6S — CID 165122442

About 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 165122442) has the molecular formula C26H34FN3O6S and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 165122442
• Molecular Formula: C26H34FN3O6S
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)(CCO)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H34FN3O6S/c1-26(2,13-14-31)30-37(34,35)22-9-7-21(8-10-22)28-25(33)23(17-18-11-15-36-16-12-18)29-24(32)19-3-5-20(27)6-4-19/h3-10,18,23,30-31H,11-17H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1
• InChIKey: DJHPROIJXAGZLO-QHCPKHFHSA-N
• XLogP: 2.82
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (CID 165122442) is 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is CC(C)(CCO)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?

The InChIKey is DJHPROIJXAGZLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34FN3O6S/c1-26(2,13-14-31)30-37(34,35)22-9-7-21(8-10-22)28-25(33)23(17-18-11-15-36-16-12-18)29-24(32)19-3-5-20(27)6-4-19/h3-10,18,23,30-31H,11-17H2,1-2H3,(H,28,33)(H,29,32)/t23-/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?

4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 535.64 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 165122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).