ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate

C19H20Cl2N2O6S — CID 5309555

IUPACethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIInChI=1S/C19H20Cl2N2O6S/c1-2-28-19(25)23-10-8-22(9-11-23)18(24)16-7-6-13(29-16)12-30(26,27)17-14(20)4-3-5-15(17)21/h3-7H,2,8-12H2,1H3
InChIKeyQZGMYCFITBDQMF-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.47
Rot. Bonds5

About ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate (PubChem CID 5309555) has the molecular formula C19H20Cl2N2O6S and a molecular weight of 475.35 g/mol. Its IUPAC name is ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate
PubChem CID5309555
Molecular FormulaC19H20Cl2N2O6S
Molecular Weight475.35 g/mol
Exact Mass474.04
IUPAC Nameethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1
InChIInChI=1S/C19H20Cl2N2O6S/c1-2-28-19(25)23-10-8-22(9-11-23)18(24)16-7-6-13(29-16)12-30(26,27)17-14(20)4-3-5-15(17)21/h3-7H,2,8-12H2,1H3
InChIKeyQZGMYCFITBDQMF-UHFFFAOYSA-N
XLogP3.47
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate (CID 5309555) is ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)o2)CC1.
What is the InChIKey of ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is QZGMYCFITBDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O6S/c1-2-28-19(25)23-10-8-22(9-11-23)18(24)16-7-6-13(29-16)12-30(26,27)17-14(20)4-3-5-15(17)21/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 475.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2,6-dichlorophenyl)sulfonylmethyl]furan-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5309555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).