4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid

C14H17ClN2O5S — CID 2442139

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKeyNRUGVPOQQGHVOC-UHFFFAOYSA-N
MW360.82 g/mol
LogP1.04
Rot. Bonds5

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 2442139) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
PubChem CID2442139
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKeyNRUGVPOQQGHVOC-UHFFFAOYSA-N
XLogP1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid (CID 2442139) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is NRUGVPOQQGHVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20).
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 360.82 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2442139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).