2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H38FN3O6S — CID 133263520

About 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133263520) has the molecular formula C37H38FN3O6S and a molecular weight of 671.79 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133263520
• Molecular Formula: C37H38FN3O6S
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.25
• IUPAC Name: 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H38FN3O6S/c38-29-15-17-31(18-16-29)41(48(44,45)32-19-20-34-35(24-32)47-22-21-46-34)26-36(42)40(25-28-11-5-2-6-12-28)33(23-27-9-3-1-4-10-27)37(43)39-30-13-7-8-14-30/h1-6,9-12,15-20,24,30,33H,7-8,13-14,21-23,25-26H2,(H,39,43)
• InChIKey: VRRIKNNBFDXSCL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133263520) is 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is VRRIKNNBFDXSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O6S/c38-29-15-17-31(18-16-29)41(48(44,45)32-19-20-34-35(24-32)47-22-21-46-34)26-36(42)40(25-28-11-5-2-6-12-28)33(23-27-9-3-1-4-10-27)37(43)39-30-13-7-8-14-30/h1-6,9-12,15-20,24,30,33H,7-8,13-14,21-23,25-26H2,(H,39,43).

What are the key properties of 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 671.79 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133263520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).