ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

C20H26N2O5S — CID 4790582

IUPACethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H26N2O5S/c1-4-26-20(23)18-7-12-27-19(18)14-21-8-10-22(11-9-21)28(24,25)17-6-5-15(2)16(3)13-17/h5-7,12-13H,4,8-11,14H2,1-3H3
InChIKeySNKUJDNRWCYQTR-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.58
Rot. Bonds6

About ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 4790582) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID4790582
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C20H26N2O5S/c1-4-26-20(23)18-7-12-27-19(18)14-21-8-10-22(11-9-21)28(24,25)17-6-5-15(2)16(3)13-17/h5-7,12-13H,4,8-11,14H2,1-3H3
InChIKeySNKUJDNRWCYQTR-UHFFFAOYSA-N
XLogP2.58
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (CID 4790582) is ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is SNKUJDNRWCYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-26-20(23)18-7-12-27-19(18)14-21-8-10-22(11-9-21)28(24,25)17-6-5-15(2)16(3)13-17/h5-7,12-13H,4,8-11,14H2,1-3H3.
What are the key properties of ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 4790582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).