(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide

C24H30FN3O4S — CID 92705945

IUPAC(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C(C)C)cc2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C24H30FN3O4S/c1-5-33(31,32)27-15-22(29)28(21-12-8-19(9-13-21)17(2)3)24(4,16-27)23(30)26-14-18-6-10-20(25)11-7-18/h6-13,17H,5,14-16H2,1-4H3,(H,26,30)/t24-/m0/s1
InChIKeyVYJFZCYHFYXFCC-DEOSSOPVSA-N
MW475.59 g/mol
LogP3.02
Rot. Bonds7

About (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide

(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide (PubChem CID 92705945) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
PubChem CID92705945
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(C(C)C)cc2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C24H30FN3O4S/c1-5-33(31,32)27-15-22(29)28(21-12-8-19(9-13-21)17(2)3)24(4,16-27)23(30)26-14-18-6-10-20(25)11-7-18/h6-13,17H,5,14-16H2,1-4H3,(H,26,30)/t24-/m0/s1
InChIKeyVYJFZCYHFYXFCC-DEOSSOPVSA-N
XLogP3.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
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
(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705946
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
CID 20909530
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722579
1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722270

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide (CID 92705945) is (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2ccc(C(C)C)cc2)[C@](C)(C(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The InChIKey is VYJFZCYHFYXFCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-5-33(31,32)27-15-22(29)28(21-12-8-19(9-13-21)17(2)3)24(4,16-27)23(30)26-14-18-6-10-20(25)11-7-18/h6-13,17H,5,14-16H2,1-4H3,(H,26,30)/t24-/m0/s1.
What are the key properties of (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 92705945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).