(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H24FN3O4S — CID 92722431

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4S/c1-15-6-4-5-7-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-8-10-17(22)11-9-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyROFGUZZCLQJBMM-NRFANRHFSA-N
MW433.51 g/mol
LogP1.82
Rot. Bonds5

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

(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722431) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722431
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4S/c1-15-6-4-5-7-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-8-10-17(22)11-9-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m0/s1
InChIKeyROFGUZZCLQJBMM-NRFANRHFSA-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
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
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-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
(2R)-N-benzyl-1-(2-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722258
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722431) is (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccccc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is ROFGUZZCLQJBMM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-15-6-4-5-7-18(15)25-19(26)13-24(30(3,28)29)14-21(25,2)20(27)23-12-16-8-10-17(22)11-9-16/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-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 (2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).