4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C22H19F4N3O3S2 — CID 118418217

IUPAC4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1(F)CNC1
InChIInChI=1S/C22H19F4N3O3S2/c23-21(11-27-12-21)18-9-13(22(24,25)26)1-3-16(18)15-5-7-32-19-10-14(2-4-17(15)19)34(30,31)29-20-28-6-8-33-20/h1-4,6,8-10,15,27H,5,7,11-12H2,(H,28,29)
InChIKeyHSAOOZKZRSLRJO-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.65
Rot. Bonds5

About 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 118418217) has the molecular formula C22H19F4N3O3S2 and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID118418217
Molecular FormulaC22H19F4N3O3S2
Molecular Weight513.54 g/mol
Exact Mass513.08
IUPAC Name4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1(F)CNC1
InChIInChI=1S/C22H19F4N3O3S2/c23-21(11-27-12-21)18-9-13(22(24,25)26)1-3-16(18)15-5-7-32-19-10-14(2-4-17(15)19)34(30,31)29-20-28-6-8-33-20/h1-4,6,8-10,15,27H,5,7,11-12H2,(H,28,29)
InChIKeyHSAOOZKZRSLRJO-UHFFFAOYSA-N
XLogP4.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 118418217) is 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1(F)CNC1.
What is the InChIKey of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is HSAOOZKZRSLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3S2/c23-21(11-27-12-21)18-9-13(22(24,25)26)1-3-16(18)15-5-7-32-19-10-14(2-4-17(15)19)34(30,31)29-20-28-6-8-33-20/h1-4,6,8-10,15,27H,5,7,11-12H2,(H,28,29).
What are the key properties of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 513.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 118418217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).