2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide

C16H20ClF3N4O4S — CID 27185213

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20ClF3N4O4S/c1-2-21-15(26)22-14(25)10-23-5-7-24(8-6-23)29(27,28)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,25,26)
InChIKeyWJXRRNYPCGHAQO-UHFFFAOYSA-N
MW456.87 g/mol
LogP1.51
Rot. Bonds5

About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 27185213) has the molecular formula C16H20ClF3N4O4S and a molecular weight of 456.87 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID27185213
Molecular FormulaC16H20ClF3N4O4S
Molecular Weight456.87 g/mol
Exact Mass456.08
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20ClF3N4O4S/c1-2-21-15(26)22-14(25)10-23-5-7-24(8-6-23)29(27,28)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,25,26)
InChIKeyWJXRRNYPCGHAQO-UHFFFAOYSA-N
XLogP1.51
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 31632057
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 2471662
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3239778
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 8758053
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
2-[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-N-ethylacetamide
CID 30872696
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 30171977
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9349024
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide (CID 27185213) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is WJXRRNYPCGHAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O4S/c1-2-21-15(26)22-14(25)10-23-5-7-24(8-6-23)29(27,28)11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H2,21,22,25,26).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 456.87 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 27185213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).