4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide

C35H43ClN2O7S — CID 20620466

About 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide

4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (PubChem CID 20620466) has the molecular formula C35H43ClN2O7S and a molecular weight of 671.26 g/mol. Its IUPAC name is 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• PubChem CID: 20620466
• Molecular Formula: C35H43ClN2O7S
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.25
• IUPAC Name: 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(Cl)cc4)c3)cc2)CC1
• InChI: InChI=1S/C35H43ClN2O7S/c1-42-25-22-38-20-18-35(19-21-38,34(39)37-45-33-9-2-3-23-44-33)46(40,41)32-16-14-31(15-17-32)43-24-5-7-27-6-4-8-29(26-27)28-10-12-30(36)13-11-28/h4,6,8,10-17,26,33H,2-3,5,7,9,18-25H2,1H3,(H,37,39)
• InChIKey: TXPCGTVLLQRSPP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The IUPAC name of 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide (CID 20620466) is 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is COCCN1CCC(C(=O)NOC2CCCCO2)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(Cl)cc4)c3)cc2)CC1.

What is the InChIKey of 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

The InChIKey is TXPCGTVLLQRSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN2O7S/c1-42-25-22-38-20-18-35(19-21-38,34(39)37-45-33-9-2-3-23-44-33)46(40,41)32-16-14-31(15-17-32)43-24-5-7-27-6-4-8-29(26-27)28-10-12-30(36)13-11-28/h4,6,8,10-17,26,33H,2-3,5,7,9,18-25H2,1H3,(H,37,39).

What are the key properties of 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide?

4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide has a molecular weight of 671.26 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide is sourced from PubChem (CID 20620466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).