2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C14H16Cl2N2O5S2 — CID 2809999

IUPAC2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O5S2/c15-10-5-11(16)7-12(6-10)25(22,23)18-3-1-17(2-4-18)13(19)8-24-9-14(20)21/h5-7H,1-4,8-9H2,(H,20,21)
InChIKeyMWGCRPXHFMUXKC-UHFFFAOYSA-N
MW427.33 g/mol
LogP1.64
Rot. Bonds6

About 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2809999) has the molecular formula C14H16Cl2N2O5S2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID2809999
Molecular FormulaC14H16Cl2N2O5S2
Molecular Weight427.33 g/mol
Exact Mass425.99
IUPAC Name2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N2O5S2/c15-10-5-11(16)7-12(6-10)25(22,23)18-3-1-17(2-4-18)13(19)8-24-9-14(20)21/h5-7H,1-4,8-9H2,(H,20,21)
InChIKeyMWGCRPXHFMUXKC-UHFFFAOYSA-N
XLogP1.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{2-Oxo-2-[4-(phenylsulfonyl)piperazinyl]ethylthio}acetic acid
CID 2458793
1-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 8306940
1-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopentylsulfanylethanone
CID 9342027
2-Tert-butylsulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 31915685
1-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-pentylsulfonylethanone
CID 56489034
Methyl 2-[3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56567836
1-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclohexylsulfanylethanone
CID 60608704
Ethyl 4-(3,5-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 6737165
1-[4-(3,5-Dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 17441717
Tert-butyl 4-((3,5-dichlorophenyl)sulfonyl)piperazine-1-carboxylate
CID 24945062
4-(3-Chlorophenyl)sulfonylpiperazine-1-carboxylic acid
CID 68446772
Ethyl 2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetate
CID 4816492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 2809999) is 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MWGCRPXHFMUXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O5S2/c15-10-5-11(16)7-12(6-10)25(22,23)18-3-1-17(2-4-18)13(19)8-24-9-14(20)21/h5-7H,1-4,8-9H2,(H,20,21).
What are the key properties of 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 427.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2809999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).