1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine

C16H21ClF3N3O3S — CID 170144195

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H21ClF3N3O3S/c17-14-9-13(16(18,19)20)10-21-15(14)27(24,25)23-5-3-22(4-6-23)11-12-1-7-26-8-2-12/h9-10,12H,1-8,11H2
InChIKeyVMYZSYLGJYSENC-UHFFFAOYSA-N
MW427.88 g/mol
LogP2.49
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine (PubChem CID 170144195) has the molecular formula C16H21ClF3N3O3S and a molecular weight of 427.88 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine
PubChem CID170144195
Molecular FormulaC16H21ClF3N3O3S
Molecular Weight427.88 g/mol
Exact Mass427.09
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine
SMILESO=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H21ClF3N3O3S/c17-14-9-13(16(18,19)20)10-21-15(14)27(24,25)23-5-3-22(4-6-23)11-12-1-7-26-8-2-12/h9-10,12H,1-8,11H2
InChIKeyVMYZSYLGJYSENC-UHFFFAOYSA-N
XLogP2.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine (CID 170144195) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine is O=S(=O)(c1ncc(C(F)(F)F)cc1Cl)N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine?
The InChIKey is VMYZSYLGJYSENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O3S/c17-14-9-13(16(18,19)20)10-21-15(14)27(24,25)23-5-3-22(4-6-23)11-12-1-7-26-8-2-12/h9-10,12H,1-8,11H2.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine has a molecular weight of 427.88 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4-(oxan-4-ylmethyl)piperazine is sourced from PubChem (CID 170144195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).