1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C16H17F2N5O3S — CID 91630033

IUPAC1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3c(F)cccc3F)C2)nn1
InChIInChI=1S/C16H17F2N5O3S/c17-13-3-1-4-14(18)16(13)27(25,26)22-9-12(10-22)23-8-11(19-20-23)7-21-6-2-5-15(21)24/h1,3-4,8,12H,2,5-7,9-10H2
InChIKeySJHJWIOQKVTBBT-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.92
Rot. Bonds5

About 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91630033) has the molecular formula C16H17F2N5O3S and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID91630033
Molecular FormulaC16H17F2N5O3S
Molecular Weight397.41 g/mol
Exact Mass397.10
IUPAC Name1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3c(F)cccc3F)C2)nn1
InChIInChI=1S/C16H17F2N5O3S/c17-13-3-1-4-14(18)16(13)27(25,26)22-9-12(10-22)23-8-11(19-20-23)7-21-6-2-5-15(21)24/h1,3-4,8,12H,2,5-7,9-10H2
InChIKeySJHJWIOQKVTBBT-UHFFFAOYSA-N
XLogP0.92
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91630033) is 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)c3c(F)cccc3F)C2)nn1.
What is the InChIKey of 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is SJHJWIOQKVTBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3S/c17-13-3-1-4-14(18)16(13)27(25,26)22-9-12(10-22)23-8-11(19-20-23)7-21-6-2-5-15(21)24/h1,3-4,8,12H,2,5-7,9-10H2.
What are the key properties of 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 397.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91630033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).