(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine

C14H22N2O4S2 — CID 120716863

IUPAC(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCNC[C@H]2C)c1
InChIInChI=1S/C14H22N2O4S2/c1-10-7-13(21(4,17)18)12(3)14(8-10)22(19,20)16-6-5-15-9-11(16)2/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyXWULREQGJHAUNJ-LLVKDONJSA-N
MW346.47 g/mol
LogP0.69
Rot. Bonds3

About (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine

(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 120716863) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
PubChem CID120716863
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
SMILESCc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCNC[C@H]2C)c1
InChIInChI=1S/C14H22N2O4S2/c1-10-7-13(21(4,17)18)12(3)14(8-10)22(19,20)16-6-5-15-9-11(16)2/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyXWULREQGJHAUNJ-LLVKDONJSA-N
XLogP0.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 62673310
(2S)-2-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 82756064
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
1-(3-bromo-5-methylphenyl)sulfonyl-2-methylpiperazine
CID 120708117
(2S)-1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717060
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine
CID 119969695
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine
CID 82755095
1-(3-fluoro-4-methylsulfonylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969694
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
(2R)-2-methyl-1-(4-methylsulfonylphenyl)sulfonylpiperazine;hydrochloride
CID 120716978

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine (CID 120716863) is (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine is Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCNC[C@H]2C)c1.
What is the InChIKey of (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is XWULREQGJHAUNJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-10-7-13(21(4,17)18)12(3)14(8-10)22(19,20)16-6-5-15-9-11(16)2/h7-8,11,15H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine?
(2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 346.47 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 120716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).