3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine

C22H20Cl2N2O2S — CID 22506747

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine
SMILESO=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cccnc1
InChIInChI=1S/C22H20Cl2N2O2S/c23-19-7-3-17(4-8-19)22(18-5-9-20(24)10-6-18)26-13-16(14-26)15-29(27,28)21-2-1-11-25-12-21/h1-12,16,22H,13-15H2
InChIKeyXHARYUOEHVEYMP-UHFFFAOYSA-N
MW447.39 g/mol
LogP4.88
Rot. Bonds6

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine (PubChem CID 22506747) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine
PubChem CID22506747
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine
SMILESO=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cccnc1
InChIInChI=1S/C22H20Cl2N2O2S/c23-19-7-3-17(4-8-19)22(18-5-9-20(24)10-6-18)26-13-16(14-26)15-29(27,28)21-2-1-11-25-12-21/h1-12,16,22H,13-15H2
InChIKeyXHARYUOEHVEYMP-UHFFFAOYSA-N
XLogP4.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine (CID 22506747) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine is O=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)c1cccnc1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine?
The InChIKey is XHARYUOEHVEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c23-19-7-3-17(4-8-19)22(18-5-9-20(24)10-6-18)26-13-16(14-26)15-29(27,28)21-2-1-11-25-12-21/h1-12,16,22H,13-15H2.
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine has a molecular weight of 447.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonyl]pyridine is sourced from PubChem (CID 22506747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).