(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide

C23H29N3O6S — CID 92722366

IUPAC(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(OC)cc2)[C@](C)(C(=O)NCc2ccccc2OC)C1
InChIInChI=1S/C23H29N3O6S/c1-5-33(29,30)25-15-21(27)26(18-10-12-19(31-3)13-11-18)23(2,16-25)22(28)24-14-17-8-6-7-9-20(17)32-4/h6-13H,5,14-16H2,1-4H3,(H,24,28)/t23-/m0/s1
InChIKeyCGBYJXFUPPBKHY-QHCPKHFHSA-N
MW475.57 g/mol
LogP1.78
Rot. Bonds8

About (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide

(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722366) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID92722366
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(c2ccc(OC)cc2)[C@](C)(C(=O)NCc2ccccc2OC)C1
InChIInChI=1S/C23H29N3O6S/c1-5-33(29,30)25-15-21(27)26(18-10-12-19(31-3)13-11-18)23(2,16-25)22(28)24-14-17-8-6-7-9-20(17)32-4/h6-13H,5,14-16H2,1-4H3,(H,24,28)/t23-/m0/s1
InChIKeyCGBYJXFUPPBKHY-QHCPKHFHSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
(2R)-N-benzyl-1-(4-chlorophenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705886
(2S)-N-benzyl-4-ethylsulfonyl-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705907
(2R)-N-benzyl-1-(2-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722258
(6S)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-5-(4-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739267
(6S)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 98269243
(2S)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
CID 92705945
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
(2S)-N-cyclohexyl-1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742423
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
(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-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (CID 92722366) is (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(c2ccc(OC)cc2)[C@](C)(C(=O)NCc2ccccc2OC)C1.
What is the InChIKey of (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is CGBYJXFUPPBKHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-5-33(29,30)25-15-21(27)26(18-10-12-19(31-3)13-11-18)23(2,16-25)22(28)24-14-17-8-6-7-9-20(17)32-4/h6-13H,5,14-16H2,1-4H3,(H,24,28)/t23-/m0/s1.
What are the key properties of (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).