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

C37H37ClFN3O6S — CID 133248365

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

2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248365) has the molecular formula C37H37ClFN3O6S and a molecular weight of 706.24 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133248365
• Molecular Formula: C37H37ClFN3O6S
• Molecular Weight: 706.24 g/mol
• Exact Mass: 705.21
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[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(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C37H37ClFN3O6S/c38-28-12-10-27(11-13-28)24-41(33(22-26-6-2-1-3-7-26)37(44)40-30-8-4-5-9-30)36(43)25-42(31-16-14-29(39)15-17-31)49(45,46)32-18-19-34-35(23-32)48-21-20-47-34/h1-3,6-7,10-19,23,30,33H,4-5,8-9,20-22,24-25H2,(H,40,44)
• InChIKey: GAFWRIMXTMHPPK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.24
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248365) is 2-[(4-chlorophenyl)methyl-[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-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[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(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is GAFWRIMXTMHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN3O6S/c38-28-12-10-27(11-13-28)24-41(33(22-26-6-2-1-3-7-26)37(44)40-30-8-4-5-9-30)36(43)25-42(31-16-14-29(39)15-17-31)49(45,46)32-18-19-34-35(23-32)48-21-20-47-34/h1-3,6-7,10-19,23,30,33H,4-5,8-9,20-22,24-25H2,(H,40,44).

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

2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 706.24 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).