(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine

C20H25ClN2O2S — CID 141177938

IUPAC(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCc1cccc(CS(=O)(=O)N2CCN(Cc3cccc(Cl)c3)C[C@@H]2C)c1
InChIInChI=1S/C20H25ClN2O2S/c1-16-5-3-7-19(11-16)15-26(24,25)23-10-9-22(13-17(23)2)14-18-6-4-8-20(21)12-18/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1
InChIKeyGYYKOGDPYXIXCN-KRWDZBQOSA-N
MW392.95 g/mol
LogP3.68
Rot. Bonds5

About (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine

(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine (PubChem CID 141177938) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
PubChem CID141177938
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCc1cccc(CS(=O)(=O)N2CCN(Cc3cccc(Cl)c3)C[C@@H]2C)c1
InChIInChI=1S/C20H25ClN2O2S/c1-16-5-3-7-19(11-16)15-26(24,25)23-10-9-22(13-17(23)2)14-18-6-4-8-20(21)12-18/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1
InChIKeyGYYKOGDPYXIXCN-KRWDZBQOSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409840
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860
5-[(3-methylphenyl)methylsulfonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 122245178
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357816
3,5-dimethyl-4-[(3-methylphenyl)methylsulfonyl]morpholine
CID 110292405

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine (CID 141177938) is (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine is Cc1cccc(CS(=O)(=O)N2CCN(Cc3cccc(Cl)c3)C[C@@H]2C)c1.
What is the InChIKey of (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is GYYKOGDPYXIXCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-16-5-3-7-19(11-16)15-26(24,25)23-10-9-22(13-17(23)2)14-18-6-4-8-20(21)12-18/h3-8,11-12,17H,9-10,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 392.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 141177938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).