1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C23H19ClF3NO4S2 — CID 162119513

About 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 162119513) has the molecular formula C23H19ClF3NO4S2 and a molecular weight of 529.99 g/mol. Its IUPAC name is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• PubChem CID: 162119513
• Molecular Formula: C23H19ClF3NO4S2
• Molecular Weight: 529.99 g/mol
• Exact Mass: 529.04
• IUPAC Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• SMILES: O=C(CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H19ClF3NO4S2/c24-21-10-11-22(33-21)34(30,31)28-13-12-19(28)20(29)9-6-15-4-7-17(8-5-15)32-18-3-1-2-16(14-18)23(25,26)27/h1-5,7-8,10-11,14,19H,6,9,12-13H2/t19-/m0/s1
• InChIKey: ZHFLCKIBZKCDRE-IBGZPJMESA-N
• XLogP: 6.18
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 162119513) is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is O=C(CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)[C@@H]1CCN1S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The InChIKey is ZHFLCKIBZKCDRE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19ClF3NO4S2/c24-21-10-11-22(33-21)34(30,31)28-13-12-19(28)20(29)9-6-15-4-7-17(8-5-15)32-18-3-1-2-16(14-18)23(25,26)27/h1-5,7-8,10-11,14,19H,6,9,12-13H2/t19-/m0/s1.

What are the key properties of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 529.99 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 162119513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).