4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide

C26H26FN3O5S — CID 167569538

About 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide

4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 167569538) has the molecular formula C26H26FN3O5S and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
• PubChem CID: 167569538
• Molecular Formula: C26H26FN3O5S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.16
• IUPAC Name: 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
• SMILES: CC1(NS(=O)(=O)c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)cn2)COC1
• InChI: InChI=1S/C26H26FN3O5S/c1-26(16-35-17-26)30-36(33,34)24-12-7-19(15-28-24)14-23(31)22(13-18-5-3-2-4-6-18)29-25(32)20-8-10-21(27)11-9-20/h2-12,15,22,30H,13-14,16-17H2,1H3,(H,29,32)/t22-/m0/s1
• InChIKey: NPGMKAPEQZMAAE-QFIPXVFZSA-N
• XLogP: 2.44
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide (CID 167569538) is 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide is CC1(NS(=O)(=O)c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)cn2)COC1.

What is the InChIKey of 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide?

The InChIKey is NPGMKAPEQZMAAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26FN3O5S/c1-26(16-35-17-26)30-36(33,34)24-12-7-19(15-28-24)14-23(31)22(13-18-5-3-2-4-6-18)29-25(32)20-8-10-21(27)11-9-20/h2-12,15,22,30H,13-14,16-17H2,1H3,(H,29,32)/t22-/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide?

4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 511.58 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 167569538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).