ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate

C36H36N4O6S — CID 166065154

IUPACethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3C(=O)c3ccncc3)cc2c1C
InChIInChI=1S/C36H36N4O6S/c1-3-45-36(42)35-25(2)29-23-28(13-14-33(29)46-35)47(43,44)40(21-17-26-9-5-4-6-10-26)31-12-8-7-11-30(31)39-22-20-38-24-32(39)34(41)27-15-18-37-19-16-27/h4-16,18-19,23,32,38H,3,17,20-22,24H2,1-2H3
InChIKeyRJCHGVKDEQOSHZ-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.41
Rot. Bonds11

About ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 166065154) has the molecular formula C36H36N4O6S and a molecular weight of 652.77 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID166065154
Molecular FormulaC36H36N4O6S
Molecular Weight652.77 g/mol
Exact Mass652.24
IUPAC Nameethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3C(=O)c3ccncc3)cc2c1C
InChIInChI=1S/C36H36N4O6S/c1-3-45-36(42)35-25(2)29-23-28(13-14-33(29)46-35)47(43,44)40(21-17-26-9-5-4-6-10-26)31-12-8-7-11-30(31)39-22-20-38-24-32(39)34(41)27-15-18-37-19-16-27/h4-16,18-19,23,32,38H,3,17,20-22,24H2,1-2H3
InChIKeyRJCHGVKDEQOSHZ-UHFFFAOYSA-N
XLogP5.41
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 166065154) is ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCNCC3C(=O)c3ccncc3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is RJCHGVKDEQOSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6S/c1-3-45-36(42)35-25(2)29-23-28(13-14-33(29)46-35)47(43,44)40(21-17-26-9-5-4-6-10-26)31-12-8-7-11-30(31)39-22-20-38-24-32(39)34(41)27-15-18-37-19-16-27/h4-16,18-19,23,32,38H,3,17,20-22,24H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 166065154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).