3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide

C28H39N3O4S — CID 133210969

About 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide

3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide (PubChem CID 133210969) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide
• PubChem CID: 133210969
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(N2CCCC(C)C2)cc1
• InChI: InChI=1S/C28H39N3O4S/c1-22-7-6-16-30(21-22)25-11-8-23(9-12-25)20-29-28(32)15-10-24-19-26(13-14-27(24)35-2)36(33,34)31-17-4-3-5-18-31/h8-9,11-14,19,22H,3-7,10,15-18,20-21H2,1-2H3,(H,29,32)
• InChIKey: QICGCHREBXBWSJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide?

The IUPAC name of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide (CID 133210969) is 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide?

The canonical SMILES for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(N2CCCC(C)C2)cc1.

What is the InChIKey of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide?

The InChIKey is QICGCHREBXBWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-22-7-6-16-30(21-22)25-11-8-23(9-12-25)20-29-28(32)15-10-24-19-26(13-14-27(24)35-2)36(33,34)31-17-4-3-5-18-31/h8-9,11-14,19,22H,3-7,10,15-18,20-21H2,1-2H3,(H,29,32).

What are the key properties of 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide?

3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide has a molecular weight of 513.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 133210969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).