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

C23H28FN3O4S — CID 20909528

IUPAC1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(C)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3O4S/c1-5-32(30,31)26-14-21(28)27(20-11-6-16(2)17(3)12-20)23(4,15-26)22(29)25-13-18-7-9-19(24)10-8-18/h6-12H,5,13-15H2,1-4H3,(H,25,29)
InChIKeyPTMPWRXDWJVZHA-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.52
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909528) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID20909528
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(C)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H28FN3O4S/c1-5-32(30,31)26-14-21(28)27(20-11-6-16(2)17(3)12-20)23(4,15-26)22(29)25-13-18-7-9-19(24)10-8-18/h6-12H,5,13-15H2,1-4H3,(H,25,29)
InChIKeyPTMPWRXDWJVZHA-UHFFFAOYSA-N
XLogP2.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705946
(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705945
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
CID 20909530
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
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
(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722270
(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-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (CID 20909528) is 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2ccc(C)c(C)c2)C(C)(C(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is PTMPWRXDWJVZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-5-32(30,31)26-14-21(28)27(20-11-6-16(2)17(3)12-20)23(4,15-26)22(29)25-13-18-7-9-19(24)10-8-18/h6-12H,5,13-15H2,1-4H3,(H,25,29).
What are the key properties of 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).