[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C26H29ClN4O6S — CID 2404635

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 2404635) has the molecular formula C26H29ClN4O6S and a molecular weight of 561.06 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 2404635
• Molecular Formula: C26H29ClN4O6S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.15
• IUPAC Name: [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H29ClN4O6S/c1-17-11-13-30(14-12-17)23(32)16-37-26(34)19-9-10-21(27)22(15-19)38(35,36)28-24-18(2)29(3)31(25(24)33)20-7-5-4-6-8-20/h4-10,15,17,28H,11-14,16H2,1-3H3
• InChIKey: RRSWQLMAABCHIM-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 2404635) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(C)CC3)ccc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is RRSWQLMAABCHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6S/c1-17-11-13-30(14-12-17)23(32)16-37-26(34)19-9-10-21(27)22(15-19)38(35,36)28-24-18(2)29(3)31(25(24)33)20-7-5-4-6-8-20/h4-10,15,17,28H,11-14,16H2,1-3H3.

What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 561.06 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 2404635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).