4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide

C27H33ClN4O6S — CID 18363847

About 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide

4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide (PubChem CID 18363847) has the molecular formula C27H33ClN4O6S and a molecular weight of 577.10 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide
• PubChem CID: 18363847
• Molecular Formula: C27H33ClN4O6S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.18
• IUPAC Name: 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide
• SMILES: CC(C)=C1Oc2cccc(OCCNCCN3CCC(NC(=O)c4ccc(Cl)c(S(N)(=O)=O)c4)CC3)c2C1=O
• InChI: InChI=1S/C27H33ClN4O6S/c1-17(2)26-25(33)24-21(4-3-5-22(24)38-26)37-15-11-30-10-14-32-12-8-19(9-13-32)31-27(34)18-6-7-20(28)23(16-18)39(29,35)36/h3-7,16,19,30H,8-15H2,1-2H3,(H,31,34)(H2,29,35,36)
• InChIKey: PRLNLLHUTIBMTD-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide?

The IUPAC name of 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide (CID 18363847) is 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide is CC(C)=C1Oc2cccc(OCCNCCN3CCC(NC(=O)c4ccc(Cl)c(S(N)(=O)=O)c4)CC3)c2C1=O.

What is the InChIKey of 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide?

The InChIKey is PRLNLLHUTIBMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O6S/c1-17(2)26-25(33)24-21(4-3-5-22(24)38-26)37-15-11-30-10-14-32-12-8-19(9-13-32)31-27(34)18-6-7-20(28)23(16-18)39(29,35)36/h3-7,16,19,30H,8-15H2,1-2H3,(H,31,34)(H2,29,35,36).

What are the key properties of 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide?

4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide has a molecular weight of 577.10 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]-3-sulfamoylbenzamide is sourced from PubChem (CID 18363847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).