1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide

C35H42N2O6S — CID 20620255

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 20620255) has the molecular formula C35H42N2O6S and a molecular weight of 618.80 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 20620255
• Molecular Formula: C35H42N2O6S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.28
• IUPAC Name: 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
• SMILES: O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(C2CC2)CC1
• InChI: InChI=1S/C35H42N2O6S/c38-34(36-43-33-13-4-5-24-42-33)35(20-22-37(23-21-35)30-14-15-30)44(39,40)32-18-16-31(17-19-32)41-25-7-9-27-8-6-12-29(26-27)28-10-2-1-3-11-28/h1-3,6,8,10-12,16-19,26,30,33H,4-5,7,9,13-15,20-25H2,(H,36,38)
• InChIKey: NFCOBCBEOJHATB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 20620255) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccccc4)c3)cc2)CCN(C2CC2)CC1.

What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?

The InChIKey is NFCOBCBEOJHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6S/c38-34(36-43-33-13-4-5-24-42-33)35(20-22-37(23-21-35)30-14-15-30)44(39,40)32-18-16-31(17-19-32)41-25-7-9-27-8-6-12-29(26-27)28-10-2-1-3-11-28/h1-3,6,8,10-12,16-19,26,30,33H,4-5,7,9,13-15,20-25H2,(H,36,38).

What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide?

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 20620255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).