N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H39N3O5S — CID 132730452

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

N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132730452) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132730452
• Molecular Formula: C27H39N3O5S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H39N3O5S/c1-6-35-25-16-14-24(15-17-25)30(36(5,33)34)18-10-13-26(31)29(20-23-11-8-7-9-12-23)22(4)27(32)28-19-21(2)3/h7-9,11-12,14-17,21-22H,6,10,13,18-20H2,1-5H3,(H,28,32)
• InChIKey: JXGBUSRKWKZBHM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132730452) is N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

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

The canonical SMILES for N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

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

The InChIKey is JXGBUSRKWKZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-6-35-25-16-14-24(15-17-25)30(36(5,33)34)18-10-13-26(31)29(20-23-11-8-7-9-12-23)22(4)27(32)28-19-21(2)3/h7-9,11-12,14-17,21-22H,6,10,13,18-20H2,1-5H3,(H,28,32).

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

N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).