1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide

C29H40N2O8S — CID 46938910

About 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide

1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 46938910) has the molecular formula C29H40N2O8S and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 46938910
• Molecular Formula: C29H40N2O8S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.25
• IUPAC Name: 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1
• InChI: InChI=1S/C29H40N2O8S/c1-22(2)37-23-7-9-24(10-8-23)38-25-11-13-26(14-12-25)40(33,34)29(15-17-31(18-16-29)19-21-35-3)28(32)30-39-27-6-4-5-20-36-27/h7-14,22,27H,4-6,15-21H2,1-3H3,(H,30,32)
• InChIKey: VKBUWIRCCFNJJX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 46938910) is 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(Oc3ccc(OC(C)C)cc3)cc2)CC1.

What is the InChIKey of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide?

The InChIKey is VKBUWIRCCFNJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O8S/c1-22(2)37-23-7-9-24(10-8-23)38-25-11-13-26(14-12-25)40(33,34)29(15-17-31(18-16-29)19-21-35-3)28(32)30-39-27-6-4-5-20-36-27/h7-14,22,27H,4-6,15-21H2,1-3H3,(H,30,32).

What are the key properties of 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide?

1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46938910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).