N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C21H24ClN3O4S — CID 3885050

IUPACN-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H24ClN3O4S/c22-18-6-8-19(9-7-18)30(28,29)25-14-12-24(13-15-25)21(27)11-10-20(26)23-16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26)
InChIKeyBNPPJDBNETZNTF-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.27
Rot. Bonds7

About N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 3885050) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID3885050
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H24ClN3O4S/c22-18-6-8-19(9-7-18)30(28,29)25-14-12-24(13-15-25)21(27)11-10-20(26)23-16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26)
InChIKeyBNPPJDBNETZNTF-UHFFFAOYSA-N
XLogP2.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 3885050) is N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is BNPPJDBNETZNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-18-6-8-19(9-7-18)30(28,29)25-14-12-24(13-15-25)21(27)11-10-20(26)23-16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26).
What are the key properties of N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 449.96 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 3885050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).