2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide

C33H34FN3O7S — CID 133214751

About 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 133214751) has the molecular formula C33H34FN3O7S and a molecular weight of 635.71 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
• PubChem CID: 133214751
• Molecular Formula: C33H34FN3O7S
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.21
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
• SMILES: O=C(NCc1ccco1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C33H34FN3O7S/c34-27-10-8-26(9-11-27)23-37(31(21-25-5-2-1-3-6-25)33(39)35-22-29-7-4-18-43-29)32(38)24-44-28-12-14-30(15-13-28)45(40,41)36-16-19-42-20-17-36/h1-15,18,31H,16-17,19-24H2,(H,35,39)
• InChIKey: FEBSXUGONBARLQ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 118.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide (CID 133214751) is 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide is O=C(NCc1ccco1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide?

The InChIKey is FEBSXUGONBARLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O7S/c34-27-10-8-26(9-11-27)23-37(31(21-25-5-2-1-3-6-25)33(39)35-22-29-7-4-18-43-29)32(38)24-44-28-12-14-30(15-13-28)45(40,41)36-16-19-42-20-17-36/h1-15,18,31H,16-17,19-24H2,(H,35,39).

What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide?

2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 635.71 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 133214751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).