tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide

C40H47N5O10S — CID 159071042

IUPACtert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1.COc1ccc(S(=O)(=O)N2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)cc1
InChIInChI=1S/C20H21N3O5S.C20H26N2O5/c1-27-16-3-5-17(6-4-16)29(25,26)23-10-8-22(9-11-23)15-2-7-18-14(12-15)13-19(28-18)20(21)24;1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h2-7,12-13H,8-11H2,1H3,(H2,21,24);6-7,12-13H,5,8-11H2,1-4H3
InChIKeyJZQPFNVFVYHTSJ-UHFFFAOYSA-N
MW789.91 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide

tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 159071042) has the molecular formula C40H47N5O10S and a molecular weight of 789.91 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID159071042
Molecular FormulaC40H47N5O10S
Molecular Weight789.91 g/mol
Exact Mass789.30
IUPAC Nametert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1.COc1ccc(S(=O)(=O)N2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)cc1
InChIInChI=1S/C20H21N3O5S.C20H26N2O5/c1-27-16-3-5-17(6-4-16)29(25,26)23-10-8-22(9-11-23)15-2-7-18-14(12-15)13-19(28-18)20(21)24;1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h2-7,12-13H,8-11H2,1H3,(H2,21,24);6-7,12-13H,5,8-11H2,1-4H3
InChIKeyJZQPFNVFVYHTSJ-UHFFFAOYSA-N
XLogP5.72
TPSA178.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.91
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide (CID 159071042) is tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide is CCOC(=O)c1cc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1.COc1ccc(S(=O)(=O)N2CCN(c3ccc4oc(C(N)=O)cc4c3)CC2)cc1.
What is the InChIKey of tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is JZQPFNVFVYHTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S.C20H26N2O5/c1-27-16-3-5-17(6-4-16)29(25,26)23-10-8-22(9-11-23)15-2-7-18-14(12-15)13-19(28-18)20(21)24;1-5-25-18(23)17-13-14-12-15(6-7-16(14)26-17)21-8-10-22(11-9-21)19(24)27-20(2,3)4/h2-7,12-13H,8-11H2,1H3,(H2,21,24);6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 789.91 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 159071042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).