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

C21H24FN3O4S — CID 92722335

IUPAC(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H24FN3O4S/c1-21(20(27)23-12-16-8-4-3-5-9-16)15-24(30(2,28)29)14-19(26)25(21)13-17-10-6-7-11-18(17)22/h3-11H,12-15H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyHVUIBFUMXSDIEI-NRFANRHFSA-N
MW433.51 g/mol
LogP1.50
Rot. Bonds6

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

(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722335) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722335
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H24FN3O4S/c1-21(20(27)23-12-16-8-4-3-5-9-16)15-24(30(2,28)29)14-19(26)25(21)13-17-10-6-7-11-18(17)22/h3-11H,12-15H2,1-2H3,(H,23,27)/t21-/m0/s1
InChIKeyHVUIBFUMXSDIEI-NRFANRHFSA-N
XLogP1.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(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
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 53383303
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(2R)-N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722342
(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
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722335) is (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1Cc1ccccc1F.
What is the InChIKey of (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is HVUIBFUMXSDIEI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-21(20(27)23-12-16-8-4-3-5-9-16)15-24(30(2,28)29)14-19(26)25(21)13-17-10-6-7-11-18(17)22/h3-11H,12-15H2,1-2H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).