4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

C16H13ClF3NO5S — CID 86265524

IUPAC4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)o1
InChIInChI=1S/C16H13ClF3NO5S/c1-9-4-10(5-15(22)25-9)26-11-7-21(8-11)27(23,24)12-2-3-14(17)13(6-12)16(18,19)20/h2-6,11H,7-8H2,1H3
InChIKeyGXECTPVFNWPGHQ-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.07
Rot. Bonds4

About 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 86265524) has the molecular formula C16H13ClF3NO5S and a molecular weight of 423.80 g/mol. Its IUPAC name is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID86265524
Molecular FormulaC16H13ClF3NO5S
Molecular Weight423.80 g/mol
Exact Mass423.02
IUPAC Name4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)o1
InChIInChI=1S/C16H13ClF3NO5S/c1-9-4-10(5-15(22)25-9)26-11-7-21(8-11)27(23,24)12-2-3-14(17)13(6-12)16(18,19)20/h2-6,11H,7-8H2,1H3
InChIKeyGXECTPVFNWPGHQ-UHFFFAOYSA-N
XLogP3.07
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (CID 86265524) is 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is GXECTPVFNWPGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO5S/c1-9-4-10(5-15(22)25-9)26-11-7-21(8-11)27(23,24)12-2-3-14(17)13(6-12)16(18,19)20/h2-6,11H,7-8H2,1H3.
What are the key properties of 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 423.80 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 86265524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).