N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide

C20H21F4N3O3S — CID 22578824

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O3S/c21-17-3-1-2-4-18(17)26-10-12-27(13-11-26)31(29,30)14-9-25-19(28)15-5-7-16(8-6-15)20(22,23)24/h1-8H,9-14H2,(H,25,28)
InChIKeyWTLSVYHZOWZVOO-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.73
Rot. Bonds6

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide (PubChem CID 22578824) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide
PubChem CID22578824
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N3O3S/c21-17-3-1-2-4-18(17)26-10-12-27(13-11-26)31(29,30)14-9-25-19(28)15-5-7-16(8-6-15)20(22,23)24/h1-8H,9-14H2,(H,25,28)
InChIKeyWTLSVYHZOWZVOO-UHFFFAOYSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide (CID 22578824) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide is O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is WTLSVYHZOWZVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c21-17-3-1-2-4-18(17)26-10-12-27(13-11-26)31(29,30)14-9-25-19(28)15-5-7-16(8-6-15)20(22,23)24/h1-8H,9-14H2,(H,25,28).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 459.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22578824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).