(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C24H31N3O6S — CID 92722339

IUPAC(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-5-33-20-12-11-19(13-21(20)32-3)15-27-22(28)16-26(34(4,30)31)17-24(27,2)23(29)25-14-18-9-7-6-8-10-18/h6-13H,5,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyMPYVSRMTITWPMP-DEOSSOPVSA-N
MW489.59 g/mol
LogP1.77
Rot. Bonds9

About (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722339) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722339
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-5-33-20-12-11-19(13-21(20)32-3)15-27-22(28)16-26(34(4,30)31)17-24(27,2)23(29)25-14-18-9-7-6-8-10-18/h6-13H,5,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyMPYVSRMTITWPMP-DEOSSOPVSA-N
XLogP1.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(2S)-N-benzyl-1-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722273
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722268
(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
1-[(3,4-dimethoxyphenyl)methyl]-N-(2,6-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 53383092
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247157
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722339) is (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CCOc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is MPYVSRMTITWPMP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-33-20-12-11-19(13-21(20)32-3)15-27-22(28)16-26(34(4,30)31)17-24(27,2)23(29)25-14-18-9-7-6-8-10-18/h6-13H,5,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).