(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide

C23H29N3O4S — CID 92722270

IUPAC(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@]2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H29N3O4S/c1-4-18-12-9-13-20(14-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-15-19-10-7-6-8-11-19/h6-14H,4-5,15-17H2,1-3H3,(H,24,28)/t23-/m1/s1
InChIKeyHQMNCWGCRFSYOH-HSZRJFAPSA-N
MW443.57 g/mol
LogP2.32
Rot. Bonds7

About (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide

(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722270) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID92722270
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@]2(C)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H29N3O4S/c1-4-18-12-9-13-20(14-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-15-19-10-7-6-8-11-19/h6-14H,4-5,15-17H2,1-3H3,(H,24,28)/t23-/m1/s1
InChIKeyHQMNCWGCRFSYOH-HSZRJFAPSA-N
XLogP2.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
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-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 46275822
(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705945

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide (CID 92722270) is (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide is CCc1cccc(N2C(=O)CN(S(=O)(=O)CC)C[C@]2(C)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is HQMNCWGCRFSYOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-18-12-9-13-20(14-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-15-19-10-7-6-8-11-19/h6-14H,4-5,15-17H2,1-3H3,(H,24,28)/t23-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
(2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-(3-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).