2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H27F3N3O3S+ — CID 4244464

IUPAC2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O3S/c1-16(2)17-7-9-18(10-8-17)32(30,31)28-13-11-27(12-14-28)15-21(29)26-20-6-4-3-5-19(20)22(23,24)25/h3-10,16H,11-15H2,1-2H3,(H,26,29)/p+1
InChIKeySWIQOZSZZXMEHJ-UHFFFAOYSA-O
MW470.54 g/mol
LogP2.36
Rot. Bonds6

About 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4244464) has the molecular formula C22H27F3N3O3S+ and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4244464
Molecular FormulaC22H27F3N3O3S+
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC Name2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O3S/c1-16(2)17-7-9-18(10-8-17)32(30,31)28-13-11-27(12-14-28)15-21(29)26-20-6-4-3-5-19(20)22(23,24)25/h3-10,16H,11-15H2,1-2H3,(H,26,29)/p+1
InChIKeySWIQOZSZZXMEHJ-UHFFFAOYSA-O
XLogP2.36
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
(2S)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 26301263
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8819246
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8966849
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26267145
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 45374722
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8796985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 4244464) is 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SWIQOZSZZXMEHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26F3N3O3S/c1-16(2)17-7-9-18(10-8-17)32(30,31)28-13-11-27(12-14-28)15-21(29)26-20-6-4-3-5-19(20)22(23,24)25/h3-10,16H,11-15H2,1-2H3,(H,26,29)/p+1.
What are the key properties of 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 470.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).