1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H28ClN3O4S — CID 46275904

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-17-4-6-19(7-5-17)14-25-22(29)23(2)16-26(32(3,30)31)15-21(28)27(23)13-12-18-8-10-20(24)11-9-18/h4-11H,12-16H2,1-3H3,(H,25,29)
InChIKeyRKTGNCJIJLBJDI-UHFFFAOYSA-N
MW478.01 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275904) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275904
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-17-4-6-19(7-5-17)14-25-22(29)23(2)16-26(32(3,30)31)15-21(28)27(23)13-12-18-8-10-20(24)11-9-18/h4-11H,12-16H2,1-3H3,(H,25,29)
InChIKeyRKTGNCJIJLBJDI-UHFFFAOYSA-N
XLogP2.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
CID 46275938
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722579
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275904) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(CNC(=O)C2(C)CN(S(C)(=O)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is RKTGNCJIJLBJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-17-4-6-19(7-5-17)14-25-22(29)23(2)16-26(32(3,30)31)15-21(28)27(23)13-12-18-8-10-20(24)11-9-18/h4-11H,12-16H2,1-3H3,(H,25,29).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 478.01 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).