3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

C13H17ClN2O2S — CID 79452005

IUPAC3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(Cc3ccncc3Cl)CNC2)C1
InChIInChI=1S/C13H17ClN2O2S/c14-12-6-15-3-1-10(12)5-13(8-16-9-13)11-2-4-19(17,18)7-11/h1,3,6,11,16H,2,4-5,7-9H2
InChIKeyUNXNNNWWQWUZBF-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.30
Rot. Bonds3

About 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide

3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 79452005) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID79452005
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C2(Cc3ccncc3Cl)CNC2)C1
InChIInChI=1S/C13H17ClN2O2S/c14-12-6-15-3-1-10(12)5-13(8-16-9-13)11-2-4-19(17,18)7-11/h1,3,6,11,16H,2,4-5,7-9H2
InChIKeyUNXNNNWWQWUZBF-UHFFFAOYSA-N
XLogP1.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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US20240398781, Example 87
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CID 168907194
1-(2-chloro-3-pyridinyl)-N-[(2-fluorospiro[2.3]hexan-5-yl)methyl]methanesulfonamide
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CID 11622663
3-[1-(Azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine
CID 22506682
[2-[(6-Chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide
CID 25066787
[2-(6-Chloro-3-pyridinyl)-1-oxothiolan-1-ylidene]thiourea
CID 57554341
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6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-1-chloro-5H-cyclopenta[c]pyridine
CID 58125551
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-4-chloro-7H-cyclopenta[c]pyridine
CID 58125711
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-chloro-7H-cyclopenta[c]pyridine
CID 58125733

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide (CID 79452005) is 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C2(Cc3ccncc3Cl)CNC2)C1.
What is the InChIKey of 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is UNXNNNWWQWUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c14-12-6-15-3-1-10(12)5-13(8-16-9-13)11-2-4-19(17,18)7-11/h1,3,6,11,16H,2,4-5,7-9H2.
What are the key properties of 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 300.81 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).