N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide

C20H21ClF3N3O3S — CID 22578801

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N3O3S/c21-17-5-2-6-18(14-17)26-8-10-27(11-9-26)31(29,30)12-7-25-19(28)15-3-1-4-16(13-15)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28)
InChIKeyDMUWAWDTURJMOO-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.24
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 22578801) has the molecular formula C20H21ClF3N3O3S and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide
PubChem CID22578801
Molecular FormulaC20H21ClF3N3O3S
Molecular Weight475.92 g/mol
Exact Mass475.09
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N3O3S/c21-17-5-2-6-18(14-17)26-8-10-27(11-9-26)31(29,30)12-7-25-19(28)15-3-1-4-16(13-15)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28)
InChIKeyDMUWAWDTURJMOO-UHFFFAOYSA-N
XLogP3.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide (CID 22578801) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide is O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DMUWAWDTURJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O3S/c21-17-5-2-6-18(14-17)26-8-10-27(11-9-26)31(29,30)12-7-25-19(28)15-3-1-4-16(13-15)20(22,23)24/h1-6,13-14H,7-12H2,(H,25,28).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 475.92 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22578801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).