(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide

C23H28FN3O4S — CID 92705946

IUPAC(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C23H28FN3O4S/c1-4-17-7-6-8-20(13-17)27-21(28)15-26(32(30,31)5-2)16-23(27,3)22(29)25-14-18-9-11-19(24)12-10-18/h6-13H,4-5,14-16H2,1-3H3,(H,25,29)/t23-/m0/s1
InChIKeyJQXCWFVIXAFDLM-QHCPKHFHSA-N
MW461.56 g/mol
LogP2.46
Rot. Bonds7

About (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide

(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 92705946) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID92705946
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C23H28FN3O4S/c1-4-17-7-6-8-20(13-17)27-21(28)15-26(32(30,31)5-2)16-23(27,3)22(29)25-14-18-9-11-19(24)12-10-18/h6-13H,4-5,14-16H2,1-3H3,(H,25,29)/t23-/m0/s1
InChIKeyJQXCWFVIXAFDLM-QHCPKHFHSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722270
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
CID 20909530
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705945
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
(2R)-N-benzyl-1-(2-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722258
(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
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
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 (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (CID 92705946) is (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is CCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@@]2(C)C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is JQXCWFVIXAFDLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-4-17-7-6-8-20(13-17)27-21(28)15-26(32(30,31)5-2)16-23(27,3)22(29)25-14-18-9-11-19(24)12-10-18/h6-13H,4-5,14-16H2,1-3H3,(H,25,29)/t23-/m0/s1.
What are the key properties of (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).