4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

C16H15Cl2NO5S — CID 121155731

IUPAC4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc(=O)o1
InChIInChI=1S/C16H15Cl2NO5S/c1-9-3-15(14(18)6-13(9)17)25(21,22)19-7-12(8-19)24-11-4-10(2)23-16(20)5-11/h3-6,12H,7-8H2,1-2H3
InChIKeyVTMRSUSZTJAZRH-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.02
Rot. Bonds4

About 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155731) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155731
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC Name4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc(=O)o1
InChIInChI=1S/C16H15Cl2NO5S/c1-9-3-15(14(18)6-13(9)17)25(21,22)19-7-12(8-19)24-11-4-10(2)23-16(20)5-11/h3-6,12H,7-8H2,1-2H3
InChIKeyVTMRSUSZTJAZRH-UHFFFAOYSA-N
XLogP3.02
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155731) is 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)cc(=O)o1.
What is the InChIKey of 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is VTMRSUSZTJAZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO5S/c1-9-3-15(14(18)6-13(9)17)25(21,22)19-7-12(8-19)24-11-4-10(2)23-16(20)5-11/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 404.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).