(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide

C13H17ClFN3O2S — CID 96546104

IUPAC(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](N2CCN(c3ncc(Cl)cc3F)CC2)C1
InChIInChI=1S/C13H17ClFN3O2S/c14-10-7-12(15)13(16-8-10)18-4-2-17(3-5-18)11-1-6-21(19,20)9-11/h7-8,11H,1-6,9H2/t11-/m1/s1
InChIKeyPMSDPVZYZMGNBC-LLVKDONJSA-N
MW333.82 g/mol
LogP1.18
Rot. Bonds2

About (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 96546104) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID96546104
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC Name(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](N2CCN(c3ncc(Cl)cc3F)CC2)C1
InChIInChI=1S/C13H17ClFN3O2S/c14-10-7-12(15)13(16-8-10)18-4-2-17(3-5-18)11-1-6-21(19,20)9-11/h7-8,11H,1-6,9H2/t11-/m1/s1
InChIKeyPMSDPVZYZMGNBC-LLVKDONJSA-N
XLogP1.18
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide (CID 96546104) is (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](N2CCN(c3ncc(Cl)cc3F)CC2)C1.
What is the InChIKey of (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is PMSDPVZYZMGNBC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c14-10-7-12(15)13(16-8-10)18-4-2-17(3-5-18)11-1-6-21(19,20)9-11/h7-8,11H,1-6,9H2/t11-/m1/s1.
What are the key properties of (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 333.82 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(5-chloro-3-fluoro-2-pyridinyl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 96546104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).