ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C25H32N2O6S — CID 55965966

IUPACethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(C(C)(C)C)cc4)CC3)CC2)o1
InChIInChI=1S/C25H32N2O6S/c1-5-32-22(28)20-10-11-21(33-20)34(30,31)27-16-14-26(15-17-27)23(29)25(12-13-25)19-8-6-18(7-9-19)24(2,3)4/h6-11H,5,12-17H2,1-4H3
InChIKeyLICZOFQXHGOAKG-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.32
Rot. Bonds6

About ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55965966) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55965966
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Nameethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(C(C)(C)C)cc4)CC3)CC2)o1
InChIInChI=1S/C25H32N2O6S/c1-5-32-22(28)20-10-11-21(33-20)34(30,31)27-16-14-26(15-17-27)23(29)25(12-13-25)19-8-6-18(7-9-19)24(2,3)4/h6-11H,5,12-17H2,1-4H3
InChIKeyLICZOFQXHGOAKG-UHFFFAOYSA-N
XLogP3.32
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55965966) is ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(C(C)(C)C)cc4)CC3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is LICZOFQXHGOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-5-32-22(28)20-10-11-21(33-20)34(30,31)27-16-14-26(15-17-27)23(29)25(12-13-25)19-8-6-18(7-9-19)24(2,3)4/h6-11H,5,12-17H2,1-4H3.
What are the key properties of ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55965966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).