ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate

C27H29N5O6S — CID 163740658

About ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate

ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate (PubChem CID 163740658) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate
• PubChem CID: 163740658
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate
• SMILES: C=COC(=O)CCCNC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
• InChI: InChI=1S/C27H29N5O6S/c1-2-38-24(33)9-5-15-29-27(35)32-18-16-31(17-19-32)26(34)21-10-12-22(13-11-21)30-39(36,37)23-8-3-6-20-7-4-14-28-25(20)23/h2-4,6-8,10-14,30H,1,5,9,15-19H2,(H,29,35)
• InChIKey: LHLFFJZMGAYHNK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate?

The IUPAC name of ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate (CID 163740658) is ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate.

What is the SMILES notation for ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate?

The canonical SMILES for ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate is C=COC(=O)CCCNC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.

What is the InChIKey of ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate?

The InChIKey is LHLFFJZMGAYHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-2-38-24(33)9-5-15-29-27(35)32-18-16-31(17-19-32)26(34)21-10-12-22(13-11-21)30-39(36,37)23-8-3-6-20-7-4-14-28-25(20)23/h2-4,6-8,10-14,30H,1,5,9,15-19H2,(H,29,35).

What are the key properties of ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate?

ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate has a molecular weight of 551.63 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 163740658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).