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

C27H36FN3O6S — CID 176733540

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

4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 176733540) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[(4-methoxy-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-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 176733540
• Molecular Formula: C27H36FN3O6S
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
• SMILES: COCCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H36FN3O6S/c1-27(2,14-17-36-3)31-38(34,35)23-10-8-22(9-11-23)29-26(33)24(18-19-12-15-37-16-13-19)30-25(32)20-4-6-21(28)7-5-20/h4-11,19,24,31H,12-18H2,1-3H3,(H,29,33)(H,30,32)/t24-/m0/s1
• InChIKey: AJVMZGDXDUJYNT-DEOSSOPVSA-N
• XLogP: 3.47
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(4-methoxy-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-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (CID 176733540) is 4-fluoro-N-[(2S)-1-[4-[(4-methoxy-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-methoxy-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-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is COCCC(C)(C)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-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?

The InChIKey is AJVMZGDXDUJYNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-27(2,14-17-36-3)31-38(34,35)23-10-8-22(9-11-23)29-26(33)24(18-19-12-15-37-16-13-19)30-25(32)20-4-6-21(28)7-5-20/h4-11,19,24,31H,12-18H2,1-3H3,(H,29,33)(H,30,32)/t24-/m0/s1.

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

4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 549.67 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 176733540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).