ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate

C24H32ClN5O5S2 — CID 170407836

About ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate

ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate (PubChem CID 170407836) has the molecular formula C24H32ClN5O5S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate
• PubChem CID: 170407836
• Molecular Formula: C24H32ClN5O5S2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.15
• IUPAC Name: ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(COCCS(C)(C)C)n1
• InChI: InChI=1S/C24H32ClN5O5S2/c1-7-35-23(31)19-14-21(30(28-19)15-34-11-12-36(4,5)6)37(32,33)29-24-26-18(13-20(25)27-24)22-16(2)9-8-10-17(22)3/h8-10,13-14H,7,11-12,15H2,1-6H3,(H,26,27,29)
• InChIKey: CUQFYRQZTSABKP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 125.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate (CID 170407836) is ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)Nc2nc(Cl)cc(-c3c(C)cccc3C)n2)n(COCCS(C)(C)C)n1.

What is the InChIKey of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate?

The InChIKey is CUQFYRQZTSABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O5S2/c1-7-35-23(31)19-14-21(30(28-19)15-34-11-12-36(4,5)6)37(32,33)29-24-26-18(13-20(25)27-24)22-16(2)9-8-10-17(22)3/h8-10,13-14H,7,11-12,15H2,1-6H3,(H,26,27,29).

What are the key properties of ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate?

ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate has a molecular weight of 570.14 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 170407836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).