4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H38FN3O5S — CID 125088786

About 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125088786) has the molecular formula C27H38FN3O5S and a molecular weight of 535.68 g/mol. Its IUPAC name is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 125088786
• Molecular Formula: C27H38FN3O5S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.25
• IUPAC Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H38FN3O5S/c1-6-36-24-15-13-23(14-16-24)31(37(5,34)35)17-9-12-26(32)30(19-22-10-7-8-11-25(22)28)21(4)27(33)29-18-20(2)3/h7-8,10-11,13-16,20-21H,6,9,12,17-19H2,1-5H3,(H,29,33)/t21-/m1/s1
• InChIKey: VLGLULYULOEEDO-OAQYLSRUSA-N
• XLogP: 3.96
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125088786) is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is VLGLULYULOEEDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38FN3O5S/c1-6-36-24-15-13-23(14-16-24)31(37(5,34)35)17-9-12-26(32)30(19-22-10-7-8-11-25(22)28)21(4)27(33)29-18-20(2)3/h7-8,10-11,13-16,20-21H,6,9,12,17-19H2,1-5H3,(H,29,33)/t21-/m1/s1.

What are the key properties of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 535.68 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125088786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).