2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C20H20F3N3O3S — CID 2798581

IUPAC2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-14-2-5-16(6-3-14)30-13-19(27)25-10-8-24(9-11-25)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12H,8-11,13H2,1H3
InChIKeyRHYASKAJZRWLEV-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.36
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 2798581) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID2798581
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-14-2-5-16(6-3-14)30-13-19(27)25-10-8-24(9-11-25)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12H,8-11,13H2,1H3
InChIKeyRHYASKAJZRWLEV-UHFFFAOYSA-N
XLogP4.36
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
2-(4-Methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 4875148
1-[4-(4-Fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
1-Methyl-4-({[2-nitro-4-(trifluoromethyl)phenyl]thio}acetyl)piperazine
CID 1311164
3-(4-Methylbenzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-YL]propan-1-one
CID 3916444
2-[(4-Methylphenyl)sulfonyl]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
CID 16482392
8-nitro-4-[4-(trifluoromethyl)phenyl]sulfanyl-1H-quinolin-2-one
CID 118732005
1-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 2798583
1-[4-[4-[(3-Fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 167440218
1-[4-(4-Benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
1-[4-[4-[(4-Fluorophenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 167440256
Cambridge id 6716319
CID 807010

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 2798581) is 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is Cc1ccc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is RHYASKAJZRWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-14-2-5-16(6-3-14)30-13-19(27)25-10-8-24(9-11-25)17-7-4-15(20(21,22)23)12-18(17)26(28)29/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 439.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2798581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).