1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C25H31Cl2N3O3S — CID 133189194

About 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 133189194) has the molecular formula C25H31Cl2N3O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 133189194
• Molecular Formula: C25H31Cl2N3O3S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 523.15
• IUPAC Name: 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccc(CN2CCCC2)c1)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
• InChI: InChI=1S/C25H31Cl2N3O3S/c26-23-9-4-10-24(27)22(23)18-34(32,33)30-13-5-8-21(17-30)25(31)28-15-19-6-3-7-20(14-19)16-29-11-1-2-12-29/h3-4,6-7,9-10,14,21H,1-2,5,8,11-13,15-18H2,(H,28,31)
• InChIKey: IJEMJNPKDAIUCT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 133189194) is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCC2)c1)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.

What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is IJEMJNPKDAIUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3S/c26-23-9-4-10-24(27)22(23)18-34(32,33)30-13-5-8-21(17-30)25(31)28-15-19-6-3-7-20(14-19)16-29-11-1-2-12-29/h3-4,6-7,9-10,14,21H,1-2,5,8,11-13,15-18H2,(H,28,31).

What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133189194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).