ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate

C21H23N3O7S — CID 55852148

IUPACethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1
InChIInChI=1S/C21H23N3O7S/c1-2-29-21(26)19-15(14-5-3-4-6-16(14)31-19)13-23-9-11-24(12-10-23)32(27,28)18-8-7-17(30-18)20(22)25/h3-8H,2,9-13H2,1H3,(H2,22,25)
InChIKeyJHACMZZDCYHEIM-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.81
Rot. Bonds7

About ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate (PubChem CID 55852148) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
PubChem CID55852148
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Nameethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1
InChIInChI=1S/C21H23N3O7S/c1-2-29-21(26)19-15(14-5-3-4-6-16(14)31-19)13-23-9-11-24(12-10-23)32(27,28)18-8-7-17(30-18)20(22)25/h3-8H,2,9-13H2,1H3,(H2,22,25)
InChIKeyJHACMZZDCYHEIM-UHFFFAOYSA-N
XLogP1.81
TPSA136.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[4-(4-carbamoylphenyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 86969739
ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-benzofuran-2-carboxylate
CID 8542010
ethyl 3-[[4-(furan-3-carbonyl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34830930
ethyl 5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508490
ethyl 3-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 9131219
ethyl 3-[[4-(4-cyanophenyl)-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55849937
ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851527
ethyl 3-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1-benzofuran-2-carboxylate
CID 47010837
ethyl 5-(4-quinazolin-4-ylpiperazin-1-yl)sulfonylfuran-2-carboxylate
CID 47053917
ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851645
ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 3-[[(2R)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 34929643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate (CID 55852148) is ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1.
What is the InChIKey of ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is JHACMZZDCYHEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-2-29-21(26)19-15(14-5-3-4-6-16(14)31-19)13-23-9-11-24(12-10-23)32(27,28)18-8-7-17(30-18)20(22)25/h3-8H,2,9-13H2,1H3,(H2,22,25).
What are the key properties of ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).