ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

C27H28N4O5S — CID 155233690

IUPACethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCN(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C27H28N4O5S/c1-2-35-27(32)25-17-21-10-11-22(18-24(21)36-25)37(33,34)29-23-9-6-12-28-26(23)31-15-13-30(14-16-31)19-20-7-4-3-5-8-20/h3-12,17-18,29H,2,13-16,19H2,1H3
InChIKeyBZDXFDZDFVOIBP-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.13
Rot. Bonds8

About ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate

ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 155233690) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID155233690
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Nameethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCN(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C27H28N4O5S/c1-2-35-27(32)25-17-21-10-11-22(18-24(21)36-25)37(33,34)29-23-9-6-12-28-26(23)31-15-13-30(14-16-31)19-20-7-4-3-5-8-20/h3-12,17-18,29H,2,13-16,19H2,1H3
InChIKeyBZDXFDZDFVOIBP-UHFFFAOYSA-N
XLogP4.13
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 6-[[2-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 155242455
N-hydroxy-6-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxamide
CID 155233680
4-(4-benzylpiperazine-1-carbonyl)-N-quinolin-8-ylbenzenesulfonamide
CID 59634843
6-[[4-(4-ethoxypiperidin-1-yl)-1,2,5-oxadiazol-3-yl]sulfamoyl]-N-hydroxy-1-benzofuran-2-carboxamide
CID 155242387
ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340131
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033
N-hydroxy-6-[(2-piperidin-4-yloxy-3-pyridinyl)sulfamoyl]-1-benzofuran-2-carboxamide
CID 155242385
ethyl 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 75507252
3-[6-[[2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]sulfamoyl]-1-benzofuran-2-yl]propanoic acid
CID 155233708
N-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 10156977

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate (CID 155233690) is ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cccnc3N3CCN(Cc4ccccc4)CC3)cc2o1.
What is the InChIKey of ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is BZDXFDZDFVOIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-2-35-27(32)25-17-21-10-11-22(18-24(21)36-25)37(33,34)29-23-9-6-12-28-26(23)31-15-13-30(14-16-31)19-20-7-4-3-5-8-20/h3-12,17-18,29H,2,13-16,19H2,1H3.
What are the key properties of ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(4-benzylpiperazin-1-yl)-3-pyridinyl]sulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 155233690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).