methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

C18H18ClF3N2O5S — CID 24620964

IUPACmethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O5S/c1-28-17(25)13-4-9-29-16(13)11-23-5-7-24(8-6-23)30(26,27)12-2-3-15(19)14(10-12)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyMCSIQQASESHORS-UHFFFAOYSA-N
MW466.87 g/mol
LogP3.24
Rot. Bonds5

About methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate

methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 24620964) has the molecular formula C18H18ClF3N2O5S and a molecular weight of 466.87 g/mol. Its IUPAC name is methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID24620964
Molecular FormulaC18H18ClF3N2O5S
Molecular Weight466.87 g/mol
Exact Mass466.06
IUPAC Namemethyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O5S/c1-28-17(25)13-4-9-29-16(13)11-23-5-7-24(8-6-23)30(26,27)12-2-3-15(19)14(10-12)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyMCSIQQASESHORS-UHFFFAOYSA-N
XLogP3.24
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate (CID 24620964) is methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is MCSIQQASESHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O5S/c1-28-17(25)13-4-9-29-16(13)11-23-5-7-24(8-6-23)30(26,27)12-2-3-15(19)14(10-12)18(20,21)22/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 466.87 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 24620964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).