ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate

C26H35N3O6S2 — CID 46110600

About ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate

ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate (PubChem CID 46110600) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 46110600
• Molecular Formula: C26H35N3O6S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.20
• IUPAC Name: ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)CC)cc2S(=O)(=O)NC2CCCc3ccccc32)CC1
• InChI: InChI=1S/C26H35N3O6S2/c1-3-35-26(30)20-14-16-29(17-15-20)24-13-12-21(27-36(31,32)4-2)18-25(24)37(33,34)28-23-11-7-9-19-8-5-6-10-22(19)23/h5-6,8,10,12-13,18,20,23,27-28H,3-4,7,9,11,14-17H2,1-2H3
• InChIKey: UHMBPUQUSFKWRI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate (CID 46110600) is ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NS(=O)(=O)CC)cc2S(=O)(=O)NC2CCCc3ccccc32)CC1.

What is the InChIKey of ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?

The InChIKey is UHMBPUQUSFKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c1-3-35-26(30)20-14-16-29(17-15-20)24-13-12-21(27-36(31,32)4-2)18-25(24)37(33,34)28-23-11-7-9-19-8-5-6-10-22(19)23/h5-6,8,10,12-13,18,20,23,27-28H,3-4,7,9,11,14-17H2,1-2H3.

What are the key properties of ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?

ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(ethylsulfonylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 46110600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).