ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

C18H23N3O6S — CID 20938480

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H23N3O6S/c1-4-26-18(23)15-12(2)19-13(3)16(15)28(24,25)21-9-7-20(8-10-21)17(22)14-6-5-11-27-14/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyZTWXGONYIIAJEQ-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.55
Rot. Bonds5

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938480) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938480
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H23N3O6S/c1-4-26-18(23)15-12(2)19-13(3)16(15)28(24,25)21-9-7-20(8-10-21)17(22)14-6-5-11-27-14/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyZTWXGONYIIAJEQ-UHFFFAOYSA-N
XLogP1.55
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 17426410
6-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20901033
5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 16822023
furan-2-yl-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53117750
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923333
[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110798086
furan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 756358
furan-2-yl-(4-piperidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 5298740
ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938480) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZTWXGONYIIAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-4-26-18(23)15-12(2)19-13(3)16(15)28(24,25)21-9-7-20(8-10-21)17(22)14-6-5-11-27-14/h5-6,11,19H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).