ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

C18H21BrN2O7S — CID 55692469

IUPACethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)oc(C)c3Br)CC2)o1
InChIInChI=1S/C18H21BrN2O7S/c1-4-26-18(23)13-5-6-14(28-13)29(24,25)21-9-7-20(8-10-21)17(22)15-11(2)27-12(3)16(15)19/h5-6H,4,7-10H2,1-3H3
InChIKeyCUXWDVWTDAGOIL-UHFFFAOYSA-N
MW489.34 g/mol
LogP2.58
Rot. Bonds5

About ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 55692469) has the molecular formula C18H21BrN2O7S and a molecular weight of 489.34 g/mol. Its IUPAC name is ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID55692469
Molecular FormulaC18H21BrN2O7S
Molecular Weight489.34 g/mol
Exact Mass488.03
IUPAC Nameethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)oc(C)c3Br)CC2)o1
InChIInChI=1S/C18H21BrN2O7S/c1-4-26-18(23)13-5-6-14(28-13)29(24,25)21-9-7-20(8-10-21)17(22)15-11(2)27-12(3)16(15)19/h5-6H,4,7-10H2,1-3H3
InChIKeyCUXWDVWTDAGOIL-UHFFFAOYSA-N
XLogP2.58
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
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ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
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ethyl 5-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851016
ethyl 5-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508886
ethyl 5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508490
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 55692469) is ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)oc(C)c3Br)CC2)o1.
What is the InChIKey of ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is CUXWDVWTDAGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O7S/c1-4-26-18(23)13-5-6-14(28-13)29(24,25)21-9-7-20(8-10-21)17(22)15-11(2)27-12(3)16(15)19/h5-6H,4,7-10H2,1-3H3.
What are the key properties of ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 489.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 55692469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).