4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide

C13H18F3N3O3S — CID 47066558

IUPAC4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)10-22-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)23(17,20)21/h1-3,8H,4-7,9-10H2,(H2,17,20,21)
InChIKeyAVAPLLMTBUJPKT-UHFFFAOYSA-N
MW353.37 g/mol
LogP0.95
Rot. Bonds5

About 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide

4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 47066558) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID47066558
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC Name4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C13H18F3N3O3S/c14-13(15,16)10-22-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)23(17,20)21/h1-3,8H,4-7,9-10H2,(H2,17,20,21)
InChIKeyAVAPLLMTBUJPKT-UHFFFAOYSA-N
XLogP0.95
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55922548
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
1-[[(3R)-oxolan-3-yl]methyl]-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine
CID 95973699
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
[3-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120772767
2-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 120953620
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124784718
[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014
N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 55923067
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide (CID 47066558) is 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is AVAPLLMTBUJPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c14-13(15,16)10-22-12-3-1-2-11(8-12)9-18-4-6-19(7-5-18)23(17,20)21/h1-3,8H,4-7,9-10H2,(H2,17,20,21).
What are the key properties of 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide?
4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 353.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 47066558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).