N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide

C13H16F3N3O3S — CID 59466466

IUPACN-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H16F3N3O3S/c1-17-23(21,22)11-4-2-10(3-5-11)18-6-8-19(9-7-18)12(20)13(14,15)16/h2-5,17H,6-9H2,1H3
InChIKeySLLBFOMCQHALDR-UHFFFAOYSA-N
MW351.35 g/mol
LogP0.81
Rot. Bonds3

About N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide

N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 59466466) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
PubChem CID59466466
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC NameN-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C13H16F3N3O3S/c1-17-23(21,22)11-4-2-10(3-5-11)18-6-8-19(9-7-18)12(20)13(14,15)16/h2-5,17H,6-9H2,1H3
InChIKeySLLBFOMCQHALDR-UHFFFAOYSA-N
XLogP0.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860
N-methyl-4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]benzenesulfonamide
CID 59466130
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843903
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-sulfonamide
CID 133355008
2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339207
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
N-methyl-4-[4-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63249525
4-[4-(1-aminoethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 63596613
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide (CID 59466466) is N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is SLLBFOMCQHALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-17-23(21,22)11-4-2-10(3-5-11)18-6-8-19(9-7-18)12(20)13(14,15)16/h2-5,17H,6-9H2,1H3.
What are the key properties of N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide?
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 351.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59466466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).