ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate

C29H32N4O6S — CID 121250794

About ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate (PubChem CID 121250794) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 121250794
• Molecular Formula: C29H32N4O6S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)CC1
• InChI: InChI=1S/C29H32N4O6S/c1-5-38-29(35)21-11-9-20(10-12-21)23-14-13-22(27(34)33-40(36,37)25-8-6-7-24(30)32-25)28(31-23)39-26-18(3)15-17(2)16-19(26)4/h6-9,13-16,21H,5,10-12H2,1-4H3,(H2,30,32)(H,33,34)
• InChIKey: SKCDNVPESOGVAZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate (CID 121250794) is ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)CC1.

What is the InChIKey of ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate?

The InChIKey is SKCDNVPESOGVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-5-38-29(35)21-11-9-20(10-12-21)23-14-13-22(27(34)33-40(36,37)25-8-6-7-24(30)32-25)28(31-23)39-26-18(3)15-17(2)16-19(26)4/h6-9,13-16,21H,5,10-12H2,1-4H3,(H2,30,32)(H,33,34).

What are the key properties of ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate?

ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 121250794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).