(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C23H29N3O6S — CID 92722342

IUPAC(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-8-6-5-7-9-17)16-25(33(4,29)30)15-21(27)26(23)14-18-10-11-19(31-2)12-20(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28)/t23-/m1/s1
InChIKeyVUYVDQIFMNRHTA-HSZRJFAPSA-N
MW475.57 g/mol
LogP1.38
Rot. Bonds8

About (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722342) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722342
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-8-6-5-7-9-17)16-25(33(4,29)30)15-21(27)26(23)14-18-10-11-19(31-2)12-20(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28)/t23-/m1/s1
InChIKeyVUYVDQIFMNRHTA-HSZRJFAPSA-N
XLogP1.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722335
(2R)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722336
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2R)-1-(2,4-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722476
N-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276032

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722342) is (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccccc2)c(OC)c1.
What is the InChIKey of (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is VUYVDQIFMNRHTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-23(22(28)24-13-17-8-6-5-7-9-17)16-25(33(4,29)30)15-21(27)26(23)14-18-10-11-19(31-2)12-20(18)32-3/h5-12H,13-16H2,1-4H3,(H,24,28)/t23-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).