(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

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

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Related Compounds

1-(5-chloro-3-fluoro-2-pyridinyl)-4-cyclopentylpiperazine
CID 79728091
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
3-[4-(6-fluoroquinazolin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 133383491
5-chloro-3-fluoro-2-(4-propan-2-ylpiperidin-1-yl)pyridine
CID 58431434
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carboxamide
CID 79727259
(3R)-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 97310494
4-chloro-2-(2,4-difluorophenyl)-5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridazin-3-one
CID 133383428
(3S)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)thiolane 1,1-dioxide
CID 9031788
4-[8-(5-chloro-3-fluoro-2-pyridinyl)-2,8-diazaspiro[4.5]decan-2-yl]cyclohexan-1-ol
CID 69161071
5-chloro-2-(4-cyclohexylpiperazin-1-yl)pyridin-3-amine
CID 71144951
3-[4-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 72876549

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).