(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine

C13H20N2O2S — CID 124619149

IUPAC(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCc1cccc(CS(=O)(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-11-4-3-5-13(8-11)10-18(16,17)15-7-6-14-12(2)9-15/h3-5,8,12,14H,6-7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYXFHMTRCXZMVBP-GFCCVEGCSA-N
MW268.38 g/mol
LogP1.12
Rot. Bonds3

About (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine

(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine (PubChem CID 124619149) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
PubChem CID124619149
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
SMILESCc1cccc(CS(=O)(=O)N2CCN[C@H](C)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-11-4-3-5-13(8-11)10-18(16,17)15-7-6-14-12(2)9-15/h3-5,8,12,14H,6-7,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYXFHMTRCXZMVBP-GFCCVEGCSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
CID 120875739
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
3-(furan-2-yl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110423868
3-methyl-1-(pyridin-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 71639477
8-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]quinoline
CID 124695192

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine (CID 124619149) is (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine is Cc1cccc(CS(=O)(=O)N2CCN[C@H](C)C2)c1.
What is the InChIKey of (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is YXFHMTRCXZMVBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-4-3-5-13(8-11)10-18(16,17)15-7-6-14-12(2)9-15/h3-5,8,12,14H,6-7,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine?
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 268.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 124619149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).