N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide

C12H13ClF3N3O3S — CID 122549445

IUPACN-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(Cl)CC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13ClF3N3O3S/c13-18-5-7-19(8-6-18)23(21,22)10-3-1-9(2-4-10)17-11(20)12(14,15)16/h1-4H,5-8H2,(H,17,20)
InChIKeyGIDFQIYKMSSBAJ-UHFFFAOYSA-N
MW371.77 g/mol
LogP1.65
Rot. Bonds3

About N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide

N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 122549445) has the molecular formula C12H13ClF3N3O3S and a molecular weight of 371.77 g/mol. Its IUPAC name is N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
PubChem CID122549445
Molecular FormulaC12H13ClF3N3O3S
Molecular Weight371.77 g/mol
Exact Mass371.03
IUPAC NameN-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(Cl)CC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13ClF3N3O3S/c13-18-5-7-19(8-6-18)23(21,22)10-3-1-9(2-4-10)17-11(20)12(14,15)16/h1-4H,5-8H2,(H,17,20)
InChIKeyGIDFQIYKMSSBAJ-UHFFFAOYSA-N
XLogP1.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(4-piperazin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 122528792
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2,2,2-trifluoroacetamide
CID 120778234
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(benzenesulfonyl)phenyl]-2,2,2-trifluoroacetamide
CID 131852564
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759219
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
N-(4-hydroxyphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 34697895

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide (CID 122549445) is N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(Cl)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is GIDFQIYKMSSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O3S/c13-18-5-7-19(8-6-18)23(21,22)10-3-1-9(2-4-10)17-11(20)12(14,15)16/h1-4H,5-8H2,(H,17,20).
What are the key properties of N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide?
N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 371.77 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122549445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).