ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate

C21H26N2O6S2 — CID 2998009

IUPACethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-8-13-29-19(18)14-30-15-20(24)22-9-11-23(12-10-22)31(26,27)17-6-4-16(2)5-7-17/h4-8,13H,3,9-12,14-15H2,1-2H3
InChIKeyCMDJPUFLSUXCIU-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate

ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 2998009) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate
PubChem CID2998009
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Nameethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-8-13-29-19(18)14-30-15-20(24)22-9-11-23(12-10-22)31(26,27)17-6-4-16(2)5-7-17/h4-8,13H,3,9-12,14-15H2,1-2H3
InChIKeyCMDJPUFLSUXCIU-UHFFFAOYSA-N
XLogP2.53
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate (CID 2998009) is ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is CMDJPUFLSUXCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-8-13-29-19(18)14-30-15-20(24)22-9-11-23(12-10-22)31(26,27)17-6-4-16(2)5-7-17/h4-8,13H,3,9-12,14-15H2,1-2H3.
What are the key properties of ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 2998009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).