1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

C15H19ClF3N3O3S — CID 170143980

IUPAC1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H19ClF3N3O3S/c16-14-13(15(17,18)19)9-12(10-20-14)26(23,24)22-5-3-21(4-6-22)11-1-7-25-8-2-11/h9-11H,1-8H2
InChIKeySCOMKIWEYVIDKZ-UHFFFAOYSA-N
MW413.85 g/mol
LogP2.24
Rot. Bonds3

About 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine

1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (PubChem CID 170143980) has the molecular formula C15H19ClF3N3O3S and a molecular weight of 413.85 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
PubChem CID170143980
Molecular FormulaC15H19ClF3N3O3S
Molecular Weight413.85 g/mol
Exact Mass413.08
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
SMILESO=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H19ClF3N3O3S/c16-14-13(15(17,18)19)9-12(10-20-14)26(23,24)22-5-3-21(4-6-22)11-1-7-25-8-2-11/h9-11H,1-8H2
InChIKeySCOMKIWEYVIDKZ-UHFFFAOYSA-N
XLogP2.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine (CID 170143980) is 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is O=S(=O)(c1cnc(Cl)c(C(F)(F)F)c1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
The InChIKey is SCOMKIWEYVIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3S/c16-14-13(15(17,18)19)9-12(10-20-14)26(23,24)22-5-3-21(4-6-22)11-1-7-25-8-2-11/h9-11H,1-8H2.
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine?
1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine has a molecular weight of 413.85 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 170143980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).