2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide

C27H35N3O4S — CID 25339777

About 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide (PubChem CID 25339777) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
• PubChem CID: 25339777
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1
• InChI: InChI=1S/C27H35N3O4S/c1-34-24-10-7-22(8-11-24)29-35(32,33)26-18-23(9-12-25(26)30-13-3-2-4-14-30)28-27(31)17-21-16-19-5-6-20(21)15-19/h7-12,18-21,29H,2-6,13-17H2,1H3,(H,28,31)/t19-,20+,21-/m0/s1
• InChIKey: FTDNBAPYDSAPNP-HBMCJLEFSA-N
• XLogP: 5.25
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide?

The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide (CID 25339777) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide.

What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide?

The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCCC2)cc1.

What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide?

The InChIKey is FTDNBAPYDSAPNP-HBMCJLEFSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-34-24-10-7-22(8-11-24)29-35(32,33)26-18-23(9-12-25(26)30-13-3-2-4-14-30)28-27(31)17-21-16-19-5-6-20(21)15-19/h7-12,18-21,29H,2-6,13-17H2,1H3,(H,28,31)/t19-,20+,21-/m0/s1.

What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide?

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide has a molecular weight of 497.66 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide is sourced from PubChem (CID 25339777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).