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

C20H26ClF3N4O4S — CID 25161658

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26ClF3N4O4S/c21-17-7-6-15(12-16(17)20(22,23)24)33(31,32)28-10-8-27(9-11-28)13-18(29)26-19(30)25-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H2,25,26,29,30)
InChIKeyKWDVFMTXGMXNLG-UHFFFAOYSA-N
MW510.97 g/mol
LogP2.82
Rot. Bonds5

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

2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide (PubChem CID 25161658) has the molecular formula C20H26ClF3N4O4S and a molecular weight of 510.97 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide
PubChem CID25161658
Molecular FormulaC20H26ClF3N4O4S
Molecular Weight510.97 g/mol
Exact Mass510.13
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26ClF3N4O4S/c21-17-7-6-15(12-16(17)20(22,23)24)33(31,32)28-10-8-27(9-11-28)13-18(29)26-19(30)25-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H2,25,26,29,30)
InChIKeyKWDVFMTXGMXNLG-UHFFFAOYSA-N
XLogP2.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-cyclohexylacetamide
CID 8145904
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide
CID 2088239
[1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4782733
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-cycloheptylacetamide
CID 4850509
4-chloro-N-[2,5-dioxo-1-(2-phenylethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 3741971
N-(2-((2-chlorobenzyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 18580946
3-[2-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24980054
[2-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 2533164
N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide
CID 4846204
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 16299177
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-cycloheptylacetamide
CID 17510504
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]piperidine-4-carboxamide
CID 17536882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide (CID 25161658) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide?
The InChIKey is KWDVFMTXGMXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N4O4S/c21-17-7-6-15(12-16(17)20(22,23)24)33(31,32)28-10-8-27(9-11-28)13-18(29)26-19(30)25-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H2,25,26,29,30).
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)acetamide has a molecular weight of 510.97 g/mol, XLogP of 2.82, 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-(cyclohexylcarbamoyl)acetamide is sourced from PubChem (CID 25161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).