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

C23H29N3O5S — CID 92722268

IUPAC(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(Cc2ccccc2OC)[C@](C)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H29N3O5S/c1-4-32(29,30)25-16-21(27)26(15-19-12-8-9-13-20(19)31-3)23(2,17-25)22(28)24-14-18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyGHPCQYZQIKZVTR-QHCPKHFHSA-N
MW459.57 g/mol
LogP1.76
Rot. Bonds8

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

(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722268) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID92722268
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(=O)N(Cc2ccccc2OC)[C@](C)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C23H29N3O5S/c1-4-32(29,30)25-16-21(27)26(15-19-12-8-9-13-20(19)31-3)23(2,17-25)22(28)24-14-18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyGHPCQYZQIKZVTR-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-[(2-ethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722337
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
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
(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
(2S)-4-ethylsulfonyl-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722366
(2R)-N-benzyl-1-(2-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92722258
(2S)-N-benzyl-1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722339
N-benzyl-1-[(4-chlorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275801
1-[(2,5-dimethoxyphenyl)methyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275942
(2R)-4-(benzenesulfonyl)-N-benzyl-1-(2-methoxyphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92742527

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide (CID 92722268) is (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)N1CC(=O)N(Cc2ccccc2OC)[C@](C)(C(=O)NCc2ccccc2)C1.
What is the InChIKey of (2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is GHPCQYZQIKZVTR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-32(29,30)25-16-21(27)26(15-19-12-8-9-13-20(19)31-3)23(2,17-25)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-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide?
(2S)-N-benzyl-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-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-4-ethylsulfonyl-1-[(2-methoxyphenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).