4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C28H41N3O5S — CID 125080426

About 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125080426) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 125080426
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C28H41N3O5S/c1-7-36-26-15-13-25(14-16-26)31(37(6,34)35)17-9-12-27(32)30(20-24-11-8-10-22(4)18-24)23(5)28(33)29-19-21(2)3/h8,10-11,13-16,18,21,23H,7,9,12,17,19-20H2,1-6H3,(H,29,33)/t23-/m1/s1
• InChIKey: UJDDXQSQJFFHBT-HSZRJFAPSA-N
• XLogP: 4.13
• 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	531.72
LogP ≤ 5	4.13
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-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125080426) is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is UJDDXQSQJFFHBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-36-26-15-13-25(14-16-26)31(37(6,34)35)17-9-12-27(32)30(20-24-11-8-10-22(4)18-24)23(5)28(33)29-19-21(2)3/h8,10-11,13-16,18,21,23H,7,9,12,17,19-20H2,1-6H3,(H,29,33)/t23-/m1/s1.

What are the key properties of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.13, 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-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).