methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate

C16H20ClFN2O5S2 — CID 56567836

IUPACmethyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O5S2/c1-25-16(22)11-26-9-4-15(21)19-5-7-20(8-6-19)27(23,24)12-2-3-14(18)13(17)10-12/h2-3,10H,4-9,11H2,1H3
InChIKeyWDCFVCGOIBDGOF-UHFFFAOYSA-N
MW438.93 g/mol
LogP1.61
Rot. Bonds7

About methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate (PubChem CID 56567836) has the molecular formula C16H20ClFN2O5S2 and a molecular weight of 438.93 g/mol. Its IUPAC name is methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate
PubChem CID56567836
Molecular FormulaC16H20ClFN2O5S2
Molecular Weight438.93 g/mol
Exact Mass438.05
IUPAC Namemethyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H20ClFN2O5S2/c1-25-16(22)11-26-9-4-15(21)19-5-7-20(8-6-19)27(23,24)12-2-3-14(18)13(17)10-12/h2-3,10H,4-9,11H2,1H3
InChIKeyWDCFVCGOIBDGOF-UHFFFAOYSA-N
XLogP1.61
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate (CID 56567836) is methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate?
The InChIKey is WDCFVCGOIBDGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O5S2/c1-25-16(22)11-26-9-4-15(21)19-5-7-20(8-6-19)27(23,24)12-2-3-14(18)13(17)10-12/h2-3,10H,4-9,11H2,1H3.
What are the key properties of methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate has a molecular weight of 438.93 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 56567836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).