N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

C21H24F3N3O4S — CID 55407572

IUPACN-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-31-18-7-5-16(6-8-18)15-26-9-11-27(12-10-26)20(28)14-25-32(29,30)19-4-2-3-17(13-19)21(22,23)24/h2-8,13,25H,9-12,14-15H2,1H3
InChIKeyUARPUMWUKRDWTM-UHFFFAOYSA-N
MW471.50 g/mol
LogP2.34
Rot. Bonds7

About N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 55407572) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID55407572
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC NameN-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H24F3N3O4S/c1-31-18-7-5-16(6-8-18)15-26-9-11-27(12-10-26)20(28)14-25-32(29,30)19-4-2-3-17(13-19)21(22,23)24/h2-8,13,25H,9-12,14-15H2,1H3
InChIKeyUARPUMWUKRDWTM-UHFFFAOYSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55359611
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55339531
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55414677
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 24550797
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71782074
N-[2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 56545723
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 55407572) is N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UARPUMWUKRDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-31-18-7-5-16(6-8-18)15-26-9-11-27(12-10-26)20(28)14-25-32(29,30)19-4-2-3-17(13-19)21(22,23)24/h2-8,13,25H,9-12,14-15H2,1H3.
What are the key properties of N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 471.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 55407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).