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

C22H26FN3O4S2 — CID 20909530

IUPAC4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2cccc(SC)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O4S2/c1-4-32(29,30)25-14-20(27)26(18-6-5-7-19(12-18)31-3)22(2,15-25)21(28)24-13-16-8-10-17(23)11-9-16/h5-12H,4,13-15H2,1-3H3,(H,24,28)
InChIKeyIELLORRTQSIZKD-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.62
Rot. Bonds7

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

4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide (PubChem CID 20909530) has the molecular formula C22H26FN3O4S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
PubChem CID20909530
Molecular FormulaC22H26FN3O4S2
Molecular Weight479.60 g/mol
Exact Mass479.13
IUPAC Name4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2cccc(SC)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O4S2/c1-4-32(29,30)25-14-20(27)26(18-6-5-7-19(12-18)31-3)22(2,15-25)21(28)24-13-16-8-10-17(23)11-9-16/h5-12H,4,13-15H2,1-3H3,(H,24,28)
InChIKeyIELLORRTQSIZKD-UHFFFAOYSA-N
XLogP2.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705946
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722270
(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
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
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
(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide (CID 20909530) is 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2cccc(SC)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is IELLORRTQSIZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S2/c1-4-32(29,30)25-14-20(27)26(18-6-5-7-19(12-18)31-3)22(2,15-25)21(28)24-13-16-8-10-17(23)11-9-16/h5-12H,4,13-15H2,1-3H3,(H,24,28).
What are the key properties of 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide?
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).