4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide

C22H26ClN3O4S — CID 4299261

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H26ClN3O4S/c1-17(18-5-3-2-4-6-18)24-21(27)11-12-22(28)25-13-15-26(16-14-25)31(29,30)20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27)
InChIKeyRLEKFLOBAQXHHR-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.83
Rot. Bonds7

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide (PubChem CID 4299261) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide
PubChem CID4299261
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H26ClN3O4S/c1-17(18-5-3-2-4-6-18)24-21(27)11-12-22(28)25-13-15-26(16-14-25)31(29,30)20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27)
InChIKeyRLEKFLOBAQXHHR-UHFFFAOYSA-N
XLogP2.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.83
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-oxo-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide (CID 4299261) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide is CC(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide?
The InChIKey is RLEKFLOBAQXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-17(18-5-3-2-4-6-18)24-21(27)11-12-22(28)25-13-15-26(16-14-25)31(29,30)20-9-7-19(23)8-10-20/h2-10,17H,11-16H2,1H3,(H,24,27).
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-(1-phenylethyl)butanamide has a molecular weight of 463.99 g/mol, XLogP of 2.83, 7 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-oxo-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 4299261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).