(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H24FN3O4S — CID 92722334

IUPAC(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24FN3O4S/c1-15-11-17(22)9-10-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyYAVZBYSXYRIVLT-OAQYLSRUSA-N
MW433.51 g/mol
LogP1.82
Rot. Bonds5

About (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722334) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722334
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(F)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24FN3O4S/c1-15-11-17(22)9-10-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyYAVZBYSXYRIVLT-OAQYLSRUSA-N
XLogP1.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722449
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722431
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
N-cyclohexyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275605
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722334) is (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1cc(F)ccc1N1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is YAVZBYSXYRIVLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-15-11-17(22)9-10-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).