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

C29H32N4O6S — CID 121250794

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)CC1
InChIInChI=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)
InChIKeySKCDNVPESOGVAZ-UHFFFAOYSA-N
MW564.66 g/mol
LogP4.64
Rot. Bonds8

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 NameEthyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate
PubChem CID121250794
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Nameethyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)CC1
InChIInChI=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)
InChIKeySKCDNVPESOGVAZ-UHFFFAOYSA-N
XLogP4.64
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).

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