2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

C20H22F3N3O3S — CID 2088389

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C20H22F3N3O3S/c1-13-3-4-14(2)17(11-13)30(28,29)26-9-7-25(8-10-26)12-18(27)24-16-6-5-15(21)19(22)20(16)23/h3-6,11H,7-10,12H2,1-2H3,(H,24,27)
InChIKeyVPVREPGZZHZBFP-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2088389) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2088389
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3F)CC2)c1
InChIInChI=1S/C20H22F3N3O3S/c1-13-3-4-14(2)17(11-13)30(28,29)26-9-7-25(8-10-26)12-18(27)24-16-6-5-15(21)19(22)20(16)23/h3-6,11H,7-10,12H2,1-2H3,(H,24,27)
InChIKeyVPVREPGZZHZBFP-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 5215915
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655732
N-(2-chloro-4-methylphenyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27182446
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8694377
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
N-(3,5-difluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24680053

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 2088389) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3F)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is VPVREPGZZHZBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-13-3-4-14(2)17(11-13)30(28,29)26-9-7-25(8-10-26)12-18(27)24-16-6-5-15(21)19(22)20(16)23/h3-6,11H,7-10,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 441.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2088389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).