1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine

C19H16ClF3N2O2S2 — CID 139507458

IUPAC1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine
SMILESO=S(=O)(c1ccc(N=C=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O2S2/c20-16-6-4-13(10-15(16)19(21,22)23)29(26,27)14-5-7-17(24-12-28)18(11-14)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2
InChIKeyOFNYTWFEFSJHEG-UHFFFAOYSA-N
MW460.93 g/mol
LogP5.92
Rot. Bonds4

About 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine (PubChem CID 139507458) has the molecular formula C19H16ClF3N2O2S2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine
PubChem CID139507458
Molecular FormulaC19H16ClF3N2O2S2
Molecular Weight460.93 g/mol
Exact Mass460.03
IUPAC Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine
SMILESO=S(=O)(c1ccc(N=C=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N2O2S2/c20-16-6-4-13(10-15(16)19(21,22)23)29(26,27)14-5-7-17(24-12-28)18(11-14)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2
InChIKeyOFNYTWFEFSJHEG-UHFFFAOYSA-N
XLogP5.92
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.93
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine?
The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine (CID 139507458) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine.
What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine?
The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine is O=S(=O)(c1ccc(N=C=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine?
The InChIKey is OFNYTWFEFSJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S2/c20-16-6-4-13(10-15(16)19(21,22)23)29(26,27)14-5-7-17(24-12-28)18(11-14)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine?
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine has a molecular weight of 460.93 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-isothiocyanatophenyl]piperidine is sourced from PubChem (CID 139507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).