3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine

C23H20Cl2N2O2S — CID 22506682

IUPAC3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine
SMILESO=S(=O)(C(=C1CNC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C23H20Cl2N2O2S/c24-19-7-3-16(4-8-19)12-22(17-5-9-20(25)10-6-17)23(18-13-27-14-18)30(28,29)21-2-1-11-26-15-21/h1-11,15,22,27H,12-14H2
InChIKeyBQJSYAAUHPGQCR-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.05
Rot. Bonds6

About 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine

3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine (PubChem CID 22506682) has the molecular formula C23H20Cl2N2O2S and a molecular weight of 459.40 g/mol. Its IUPAC name is 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine.

Molecular Properties

Compound Name3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine
PubChem CID22506682
Molecular FormulaC23H20Cl2N2O2S
Molecular Weight459.40 g/mol
Exact Mass458.06
IUPAC Name3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine
SMILESO=S(=O)(C(=C1CNC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cccnc1
InChIInChI=1S/C23H20Cl2N2O2S/c24-19-7-3-16(4-8-19)12-22(17-5-9-20(25)10-6-17)23(18-13-27-14-18)30(28,29)21-2-1-11-26-15-21/h1-11,15,22,27H,12-14H2
InChIKeyBQJSYAAUHPGQCR-UHFFFAOYSA-N
XLogP5.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine?
The IUPAC name of 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine (CID 22506682) is 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine.
What is the SMILES notation for 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine?
The canonical SMILES for 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine is O=S(=O)(C(=C1CNC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cccnc1.
What is the InChIKey of 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine?
The InChIKey is BQJSYAAUHPGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2S/c24-19-7-3-16(4-8-19)12-22(17-5-9-20(25)10-6-17)23(18-13-27-14-18)30(28,29)21-2-1-11-26-15-21/h1-11,15,22,27H,12-14H2.
What are the key properties of 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine?
3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine has a molecular weight of 459.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-ylidene)-2,3-bis(4-chlorophenyl)propyl]sulfonylpyridine is sourced from PubChem (CID 22506682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).