[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C23H26ClN3O5S — CID 3583009

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O5S/c24-18-8-10-20(11-9-18)33(30,31)27-12-4-7-21(27)23(29)32-17-22(28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-17H2
InChIKeyFEWAMILKUPGZSK-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.39
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3583009) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3583009
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O5S/c24-18-8-10-20(11-9-18)33(30,31)27-12-4-7-21(27)23(29)32-17-22(28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-17H2
InChIKeyFEWAMILKUPGZSK-UHFFFAOYSA-N
XLogP2.39
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3583009) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is FEWAMILKUPGZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c24-18-8-10-20(11-9-18)33(30,31)27-12-4-7-21(27)23(29)32-17-22(28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-17H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 492.00 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3583009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).