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

C23H29N3O5S — CID 92722337

IUPAC(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-4-31-20-13-9-8-12-19(20)15-26-21(27)16-25(32(3,29)30)17-23(26,2)22(28)24-14-18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyBNEVPDOEJIRVDD-QHCPKHFHSA-N
MW459.57 g/mol
LogP1.76
Rot. Bonds8

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

(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722337) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722337
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C23H29N3O5S/c1-4-31-20-13-9-8-12-19(20)15-26-21(27)16-25(32(3,29)30)17-23(26,2)22(28)24-14-18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyBNEVPDOEJIRVDD-QHCPKHFHSA-N
XLogP1.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275829
(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
(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
(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
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722337) is (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CCOc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is BNEVPDOEJIRVDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-31-20-13-9-8-12-19(20)15-26-21(27)16-25(32(3,29)30)17-23(26,2)22(28)24-14-18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3,(H,24,28)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).