3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

C₁₉H₂₉N₃O₄S — CID 133279210

About 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133279210) has the molecular formula C₁₉H₂₉N₃O₄S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

• Compound Name: 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
• PubChem CID: 133279210
• Molecular Formula: C₁₉H₂₉N₃O₄S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.19
• IUPAC Name: 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
• SMILES: CC1CCN(CC2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1
• InChI: InChI=1S/C19H29N3O4S/c1-15-7-10-20(11-8-15)13-16-4-3-9-21(14-16)18-6-5-17(27(2,25)26)12-19(18)22(23)24/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3
• InChIKey: AFIATDUMMMKECR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 83.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?

The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (CID 133279210) is 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.

What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?

The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is CC1CCN(CC2CCCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1.

What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?

The InChIKey is AFIATDUMMMKECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-7-10-20(11-8-15)13-16-4-3-9-21(14-16)18-6-5-17(27(2,25)26)12-19(18)22(23)24/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3.

What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?

3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 395.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133279210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133279210 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.