4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide

C20H22F3N3O3S — CID 133343259

IUPAC4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O3S/c1-14-4-2-3-5-15(14)12-19(27)26-10-8-25(9-11-26)16-6-7-18(30(24,28)29)17(13-16)20(21,22)23/h2-7,13H,8-12H2,1H3,(H2,24,28,29)
InChIKeyZOFWOTREIBMRNQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.55
Rot. Bonds4

About 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide

4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133343259) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133343259
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1CC(=O)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O3S/c1-14-4-2-3-5-15(14)12-19(27)26-10-8-25(9-11-26)16-6-7-18(30(24,28)29)17(13-16)20(21,22)23/h2-7,13H,8-12H2,1H3,(H2,24,28,29)
InChIKeyZOFWOTREIBMRNQ-UHFFFAOYSA-N
XLogP2.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]propan-2-one
CID 147215754
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
3,3-dimethyl-N-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]butanamide
CID 1057811
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
1-[4-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 175267293
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 133343259) is 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1CC(=O)N1CCN(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZOFWOTREIBMRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-14-4-2-3-5-15(14)12-19(27)26-10-8-25(9-11-26)16-6-7-18(30(24,28)29)17(13-16)20(21,22)23/h2-7,13H,8-12H2,1H3,(H2,24,28,29).
What are the key properties of 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 441.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133343259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).