(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid

C16H21ClN2O6S — CID 171322747

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCS(C)(=O)=O.O=CO
InChIInChI=1S/C15H19ClN2O4S.CH2O2/c1-11-15(20)17(9-12-5-3-4-6-13(12)16)10-14(19)18(11)7-8-23(2,21)22;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1
InChIKeyCUOXWYMRZQCBRO-MERQFXBCSA-N
MW404.87 g/mol
LogP0.64
Rot. Bonds5

About (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid

(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid (PubChem CID 171322747) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
PubChem CID171322747
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCS(C)(=O)=O.O=CO
InChIInChI=1S/C15H19ClN2O4S.CH2O2/c1-11-15(20)17(9-12-5-3-4-6-13(12)16)10-14(19)18(11)7-8-23(2,21)22;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1
InChIKeyCUOXWYMRZQCBRO-MERQFXBCSA-N
XLogP0.64
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
CID 165421903
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165418539
N-tert-butyl-2-[(2S)-4-[(2-chlorophenyl)methyl]-2-methyl-3,6-dioxopiperazin-1-yl]acetamide
CID 165424710
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
CID 165417712
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
CID 165425308
(3S)-1-[(2-chlorophenyl)methyl]-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine-2,5-dione
CID 165425954
(3S)-4-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione;formic acid
CID 166599363
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
CID 110284461
(3R)-1-benzyl-4-[2-(2-ethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165423642
2-[(2-chlorophenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3775560

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid (CID 171322747) is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid is C[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCS(C)(=O)=O.O=CO.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid?
The InChIKey is CUOXWYMRZQCBRO-MERQFXBCSA-N. The full InChI is InChI=1S/C15H19ClN2O4S.CH2O2/c1-11-15(20)17(9-12-5-3-4-6-13(12)16)10-14(19)18(11)7-8-23(2,21)22;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid?
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid has a molecular weight of 404.87 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid is sourced from PubChem (CID 171322747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).