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

C26H37N3O5S — CID 132680498

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

4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132680498) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 132680498
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H37N3O5S/c1-6-27-26(31)21(4)28(19-22-12-10-20(3)11-13-22)25(30)9-8-18-29(35(5,32)33)23-14-16-24(17-15-23)34-7-2/h10-17,21H,6-9,18-19H2,1-5H3,(H,27,31)
• InChIKey: XFTKLSVBTMXZGH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.49
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-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 132680498) is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

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

The canonical SMILES for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O.

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

The InChIKey is XFTKLSVBTMXZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-27-26(31)21(4)28(19-22-12-10-20(3)11-13-22)25(30)9-8-18-29(35(5,32)33)23-14-16-24(17-15-23)34-7-2/h10-17,21H,6-9,18-19H2,1-5H3,(H,27,31).

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

4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 13 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-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132680498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).