1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C26H33Cl2N3O3S — CID 133189340

About 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 133189340) has the molecular formula C26H33Cl2N3O3S and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
• PubChem CID: 133189340
• Molecular Formula: C26H33Cl2N3O3S
• Molecular Weight: 538.54 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccc(CN2CCCCC2)c1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C26H33Cl2N3O3S/c27-24-10-9-23(25(28)15-24)19-35(33,34)31-13-5-8-22(18-31)26(32)29-16-20-6-4-7-21(14-20)17-30-11-2-1-3-12-30/h4,6-7,9-10,14-15,22H,1-3,5,8,11-13,16-19H2,(H,29,32)
• InChIKey: MINBIFZSAZVORK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 133189340) is 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCCC2)c1)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

The InChIKey is MINBIFZSAZVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O3S/c27-24-10-9-23(25(28)15-24)19-35(33,34)31-13-5-8-22(18-31)26(32)29-16-20-6-4-7-21(14-20)17-30-11-2-1-3-12-30/h4,6-7,9-10,14-15,22H,1-3,5,8,11-13,16-19H2,(H,29,32).

What are the key properties of 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?

1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 538.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133189340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).