N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H25N3O4S — CID 20909510

IUPACN-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16-9-11-18(12-10-16)24-19(25)14-23(29(3,27)28)15-21(24,2)20(26)22-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,22,26)
InChIKeyOLBQHDTZEYDGPF-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.68
Rot. Bonds5

About N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909510) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909510
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16-9-11-18(12-10-16)24-19(25)14-23(29(3,27)28)15-21(24,2)20(26)22-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,22,26)
InChIKeyOLBQHDTZEYDGPF-UHFFFAOYSA-N
XLogP1.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722579
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334
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 N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 20909510) is N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is OLBQHDTZEYDGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-16-9-11-18(12-10-16)24-19(25)14-23(29(3,27)28)15-21(24,2)20(26)22-13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3,(H,22,26).
What are the key properties of N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).