(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide

C30H27FN4O5S — CID 122523392

About (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide

(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (PubChem CID 122523392) has the molecular formula C30H27FN4O5S and a molecular weight of 574.63 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
• PubChem CID: 122523392
• Molecular Formula: C30H27FN4O5S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.17
• IUPAC Name: (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
• SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(F)nc1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C30H27FN4O5S/c1-35(23-12-13-26-21(18-23)15-16-40-26)29(36)25(17-20-7-3-2-4-8-20)33-30(37)34-41(38,39)27-10-6-5-9-24(27)22-11-14-28(31)32-19-22/h2-14,18-19,25H,15-17H2,1H3,(H2,33,34,37)/t25-/m0/s1
• InChIKey: AQVVZAFONSKBHC-VWLOTQADSA-N
• XLogP: 4.08
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide (CID 122523392) is (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1-c1ccc(F)nc1)c1ccc2c(c1)CCO2.

What is the InChIKey of (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?

The InChIKey is AQVVZAFONSKBHC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27FN4O5S/c1-35(23-12-13-26-21(18-23)15-16-40-26)29(36)25(17-20-7-3-2-4-8-20)33-30(37)34-41(38,39)27-10-6-5-9-24(27)22-11-14-28(31)32-19-22/h2-14,18-19,25H,15-17H2,1H3,(H2,33,34,37)/t25-/m0/s1.

What are the key properties of (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide?

(2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 574.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,3-dihydro-1-benzofuran-5-yl)-2-[[2-(6-fluoro-3-pyridinyl)phenyl]sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122523392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).