ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C22H29N3O8S — CID 55851645

IUPACethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(OC)c(OC)c3)CC2)o1
InChIInChI=1S/C22H29N3O8S/c1-4-32-22(27)18-7-8-21(33-18)34(28,29)25-11-9-24(10-12-25)15-20(26)23-14-16-5-6-17(30-2)19(13-16)31-3/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyIBTLPJXHEWOZIB-UHFFFAOYSA-N
MW495.55 g/mol
LogP1.10
Rot. Bonds10

About ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55851645) has the molecular formula C22H29N3O8S and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55851645
Molecular FormulaC22H29N3O8S
Molecular Weight495.55 g/mol
Exact Mass495.17
IUPAC Nameethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(OC)c(OC)c3)CC2)o1
InChIInChI=1S/C22H29N3O8S/c1-4-32-22(27)18-7-8-21(33-18)34(28,29)25-11-9-24(10-12-25)15-20(26)23-14-16-5-6-17(30-2)19(13-16)31-3/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyIBTLPJXHEWOZIB-UHFFFAOYSA-N
XLogP1.10
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5206655
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 18078469
ethyl 5-[4-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851148
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55633664
ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
N-[(4-methoxyphenyl)methyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71902983
ethyl 3-[[4-(5-carbamoylfuran-2-yl)sulfonylpiperazin-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 55852148

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55851645) is ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(OC)c(OC)c3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is IBTLPJXHEWOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8S/c1-4-32-22(27)18-7-8-21(33-18)34(28,29)25-11-9-24(10-12-25)15-20(26)23-14-16-5-6-17(30-2)19(13-16)31-3/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55851645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).