1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine

C13H17F3N2O2S — CID 91002735

IUPAC1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine
SMILESCS(=O)(=O)c1cccc(CN2CCN(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)12-4-2-3-11(9-12)10-17-5-7-18(8-6-17)13(14,15)16/h2-4,9H,5-8,10H2,1H3
InChIKeyMTWZPQOSTCMKRW-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.73
Rot. Bonds3

About 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine

1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine (PubChem CID 91002735) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine
PubChem CID91002735
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine
SMILESCS(=O)(=O)c1cccc(CN2CCN(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H17F3N2O2S/c1-21(19,20)12-4-2-3-11(9-12)10-17-5-7-18(8-6-17)13(14,15)16/h2-4,9H,5-8,10H2,1H3
InChIKeyMTWZPQOSTCMKRW-UHFFFAOYSA-N
XLogP1.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 27159090
N-benzyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 59826329
2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
1-(1-benzylpiperidin-4-yl)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 11398037
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
2-(3-methylsulfonylphenyl)ethanol
CID 68870168

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine (CID 91002735) is 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine is CS(=O)(=O)c1cccc(CN2CCN(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine?
The InChIKey is MTWZPQOSTCMKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-21(19,20)12-4-2-3-11(9-12)10-17-5-7-18(8-6-17)13(14,15)16/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine?
1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine has a molecular weight of 322.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 91002735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).