ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate

C16H21ClN2O5S2 — CID 4816492

IUPACethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O5S2/c1-2-24-16(21)12-25-11-15(20)18-7-9-19(10-8-18)26(22,23)14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3
InChIKeySMWABOXSBQDZRT-UHFFFAOYSA-N
MW420.94 g/mol
LogP1.47
Rot. Bonds7

About ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 4816492) has the molecular formula C16H21ClN2O5S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
PubChem CID4816492
Molecular FormulaC16H21ClN2O5S2
Molecular Weight420.94 g/mol
Exact Mass420.06
IUPAC Nameethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O5S2/c1-2-24-16(21)12-25-11-15(20)18-7-9-19(10-8-18)26(22,23)14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3
InChIKeySMWABOXSBQDZRT-UHFFFAOYSA-N
XLogP1.47
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate (CID 4816492) is ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is SMWABOXSBQDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S2/c1-2-24-16(21)12-25-11-15(20)18-7-9-19(10-8-18)26(22,23)14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 420.94 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4816492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).