1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide

C23H29ClFN3O6S2 — CID 99959178

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 99959178) has the molecular formula C23H29ClFN3O6S2 and a molecular weight of 562.09 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 99959178
• Molecular Formula: C23H29ClFN3O6S2
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.12
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
• SMILES: COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
• InChI: InChI=1S/C23H29ClFN3O6S2/c1-15(2)27-36(32,33)17-7-8-22(34-3)21(13-17)26-23(29)16-9-11-28(12-10-16)35(30,31)14-18-19(24)5-4-6-20(18)25/h4-8,13,15-16,27H,9-12,14H2,1-3H3,(H,26,29)
• InChIKey: YYQYAOJITGBCNN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide (CID 99959178) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide?

The InChIKey is YYQYAOJITGBCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O6S2/c1-15(2)27-36(32,33)17-7-8-22(34-3)21(13-17)26-23(29)16-9-11-28(12-10-16)35(30,31)14-18-19(24)5-4-6-20(18)25/h4-8,13,15-16,27H,9-12,14H2,1-3H3,(H,26,29).

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide?

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 562.09 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99959178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).