1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C19H17ClF3N3O3S — CID 26693536

IUPAC1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3O3S/c20-14-3-1-2-4-15(14)24-7-9-25(10-8-24)18(27)12-30-17-6-5-13(19(21,22)23)11-16(17)26(28)29/h1-6,11H,7-10,12H2
InChIKeyCSLOFZXFYHAXSS-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 26693536) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID26693536
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3O3S/c20-14-3-1-2-4-15(14)24-7-9-25(10-8-24)18(27)12-30-17-6-5-13(19(21,22)23)11-16(17)26(28)29/h1-6,11H,7-10,12H2
InChIKeyCSLOFZXFYHAXSS-UHFFFAOYSA-N
XLogP4.71
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 26693536) is 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is CSLOFZXFYHAXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c20-14-3-1-2-4-15(14)24-7-9-25(10-8-24)18(27)12-30-17-6-5-13(19(21,22)23)11-16(17)26(28)29/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 459.88 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 26693536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).