2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C32H47N3O4S — CID 18448571

About 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 18448571) has the molecular formula C32H47N3O4S and a molecular weight of 569.81 g/mol. Its IUPAC name is 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 18448571
• Molecular Formula: C32H47N3O4S
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.33
• IUPAC Name: 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: CCCCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NC2CCCc3cc(CNC(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C32H47N3O4S/c1-5-6-20-39-27-14-16-28(17-15-27)40(37,38)35-19-8-7-11-26(35)22-31(36)34-30-12-9-10-25-21-24(13-18-29(25)30)23-33-32(2,3)4/h13-18,21,26,30,33H,5-12,19-20,22-23H2,1-4H3,(H,34,36)
• InChIKey: WPWYNNQYWNWPOH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 18448571) is 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CCCCOc1ccc(S(=O)(=O)N2CCCCC2CC(=O)NC2CCCc3cc(CNC(C)(C)C)ccc32)cc1.

What is the InChIKey of 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is WPWYNNQYWNWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4S/c1-5-6-20-39-27-14-16-28(17-15-27)40(37,38)35-19-8-7-11-26(35)22-31(36)34-30-12-9-10-25-21-24(13-18-29(25)30)23-33-32(2,3)4/h13-18,21,26,30,33H,5-12,19-20,22-23H2,1-4H3,(H,34,36).

What are the key properties of 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 569.81 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 18448571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).