N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide

C13H16FN3O2S — CID 66213865

IUPACN-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H16FN3O2S/c1-2-6-17(10-8-16-9-10)20(18,19)13-5-3-4-12(14)11(13)7-15/h3-5,10,16H,2,6,8-9H2,1H3
InChIKeyGXSQMTUONHHJPQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.07
Rot. Bonds5

About N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide

N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide (PubChem CID 66213865) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide
PubChem CID66213865
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC NameN-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C13H16FN3O2S/c1-2-6-17(10-8-16-9-10)20(18,19)13-5-3-4-12(14)11(13)7-15/h3-5,10,16H,2,6,8-9H2,1H3
InChIKeyGXSQMTUONHHJPQ-UHFFFAOYSA-N
XLogP1.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide (CID 66213865) is N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide is CCCN(C1CNC1)S(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide?
The InChIKey is GXSQMTUONHHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-2-6-17(10-8-16-9-10)20(18,19)13-5-3-4-12(14)11(13)7-15/h3-5,10,16H,2,6,8-9H2,1H3.
What are the key properties of N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide?
N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-cyano-3-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 66213865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).