4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

C24H23F4N3O3S2 — CID 118418168

IUPAC4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2(F)CNC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C24H23F4N3O3S2/c1-22(2)11-18(16-5-3-14(24(26,27)28)9-19(16)23(25)12-29-13-23)17-6-4-15(10-20(17)34-22)36(32,33)31-21-30-7-8-35-21/h3-10,18,29H,11-13H2,1-2H3,(H,30,31)
InChIKeyFXSRKEVVPAPAOG-UHFFFAOYSA-N
MW541.59 g/mol
LogP5.42
Rot. Bonds5

About 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide

4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 118418168) has the molecular formula C24H23F4N3O3S2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID118418168
Molecular FormulaC24H23F4N3O3S2
Molecular Weight541.59 g/mol
Exact Mass541.11
IUPAC Name4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2(F)CNC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C24H23F4N3O3S2/c1-22(2)11-18(16-5-3-14(24(26,27)28)9-19(16)23(25)12-29-13-23)17-6-4-15(10-20(17)34-22)36(32,33)31-21-30-7-8-35-21/h3-10,18,29H,11-13H2,1-2H3,(H,30,31)
InChIKeyFXSRKEVVPAPAOG-UHFFFAOYSA-N
XLogP5.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.42
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]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The IUPAC name of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (CID 118418168) is 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.
What is the SMILES notation for 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The canonical SMILES for 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2(F)CNC2)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is FXSRKEVVPAPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O3S2/c1-22(2)11-18(16-5-3-14(24(26,27)28)9-19(16)23(25)12-29-13-23)17-6-4-15(10-20(17)34-22)36(32,33)31-21-30-7-8-35-21/h3-10,18,29H,11-13H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
4-[2-(3-fluoroazetidin-3-yl)-4-(trifluoromethyl)phenyl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 541.59 g/mol, XLogP of 5.42, 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]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 118418168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).