ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate

C35H44N4O7S — CID 67409256

About ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate

ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate (PubChem CID 67409256) has the molecular formula C35H44N4O7S and a molecular weight of 664.83 g/mol. Its IUPAC name is ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
• PubChem CID: 67409256
• Molecular Formula: C35H44N4O7S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.29
• IUPAC Name: ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
• SMILES: CCCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OCC(=O)OCC)c3)CC2C(=O)NCc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C35H44N4O7S/c1-5-8-26-13-17-31(18-14-26)47(43,44)39-20-19-38(23-32(39)34(41)36-22-27-11-15-28(16-12-27)25(3)4)35(42)37-29-9-7-10-30(21-29)46-24-33(40)45-6-2/h7,9-18,21,25,32H,5-6,8,19-20,22-24H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: RKZGBYZYMNXOCW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate (CID 67409256) is ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate is CCCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OCC(=O)OCC)c3)CC2C(=O)NCc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?

The InChIKey is RKZGBYZYMNXOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O7S/c1-5-8-26-13-17-31(18-14-26)47(43,44)39-20-19-38(23-32(39)34(41)36-22-27-11-15-28(16-12-27)25(3)4)35(42)37-29-9-7-10-30(21-29)46-24-33(40)45-6-2/h7,9-18,21,25,32H,5-6,8,19-20,22-24H2,1-4H3,(H,36,41)(H,37,42).

What are the key properties of ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate?

ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate has a molecular weight of 664.83 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 67409256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).