[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C21H23ClN2O7S2 — CID 24688018

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O7S2/c22-17-6-8-19(9-7-17)33(29,30)24-13-11-23(12-14-24)20(25)16-31-21(26)10-15-32(27,28)18-4-2-1-3-5-18/h1-9H,10-16H2
InChIKeyQUQWYISDNBTBHR-UHFFFAOYSA-N
MW515.01 g/mol
LogP1.58
Rot. Bonds8

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 24688018) has the molecular formula C21H23ClN2O7S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID24688018
Molecular FormulaC21H23ClN2O7S2
Molecular Weight515.01 g/mol
Exact Mass514.06
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O7S2/c22-17-6-8-19(9-7-17)33(29,30)24-13-11-23(12-14-24)20(25)16-31-21(26)10-15-32(27,28)18-4-2-1-3-5-18/h1-9H,10-16H2
InChIKeyQUQWYISDNBTBHR-UHFFFAOYSA-N
XLogP1.58
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 24688018) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is QUQWYISDNBTBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S2/c22-17-6-8-19(9-7-17)33(29,30)24-13-11-23(12-14-24)20(25)16-31-21(26)10-15-32(27,28)18-4-2-1-3-5-18/h1-9H,10-16H2.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 515.01 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 24688018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).