4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C27H25ClF3N3O5S — CID 67408925

IUPAC4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H25ClF3N3O5S/c1-18(35)33-14-15-34(25(17-33)26(36)32-16-19-2-4-20(5-3-19)27(29,30)31)40(37,38)24-12-10-23(11-13-24)39-22-8-6-21(28)7-9-22/h2-13,25H,14-17H2,1H3,(H,32,36)
InChIKeyJPKCNPXPYXWOPO-UHFFFAOYSA-N
MW596.03 g/mol
LogP4.69
Rot. Bonds7

About 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 67408925) has the molecular formula C27H25ClF3N3O5S and a molecular weight of 596.03 g/mol. Its IUPAC name is 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID67408925
Molecular FormulaC27H25ClF3N3O5S
Molecular Weight596.03 g/mol
Exact Mass595.12
IUPAC Name4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H25ClF3N3O5S/c1-18(35)33-14-15-34(25(17-33)26(36)32-16-19-2-4-20(5-3-19)27(29,30)31)40(37,38)24-12-10-23(11-13-24)39-22-8-6-21(28)7-9-22/h2-13,25H,14-17H2,1H3,(H,32,36)
InChIKeyJPKCNPXPYXWOPO-UHFFFAOYSA-N
XLogP4.69
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide with MolForge

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Related Compounds

4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride
CID 67412551
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 67408925) is 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is JPKCNPXPYXWOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5S/c1-18(35)33-14-15-34(25(17-33)26(36)32-16-19-2-4-20(5-3-19)27(29,30)31)40(37,38)24-12-10-23(11-13-24)39-22-8-6-21(28)7-9-22/h2-13,25H,14-17H2,1H3,(H,32,36).
What are the key properties of 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 596.03 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 67408925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).