tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

C29H37N3O8S — CID 68830541

About tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 68830541) has the molecular formula C29H37N3O8S and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 68830541
• Molecular Formula: C29H37N3O8S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.23
• IUPAC Name: tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• SMILES: CCOC(=O)CS(=O)(=O)N(CCOc1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C29H37N3O8S/c1-5-37-27(33)21-41(35,36)32(17-18-38-26-8-6-7-22(19-26)20-30)23-9-11-24(12-10-23)39-25-13-15-31(16-14-25)28(34)40-29(2,3)4/h6-12,19,25H,5,13-18,21H2,1-4H3
• InChIKey: MIWOHCHBDCRJLH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 135.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 68830541) is tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CS(=O)(=O)N(CCOc1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The InChIKey is MIWOHCHBDCRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8S/c1-5-37-27(33)21-41(35,36)32(17-18-38-26-8-6-7-22(19-26)20-30)23-9-11-24(12-10-23)39-25-13-15-31(16-14-25)28(34)40-29(2,3)4/h6-12,19,25H,5,13-18,21H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68830541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).