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

C22H18F3N3O4S2 — CID 123926444

IUPAC4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(Oc2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C22H18F3N3O4S2/c1-21(2)11-19(31-17-6-3-14(22(23,24)25)9-13(17)12-26)16-5-4-15(10-18(16)32-21)34(29,30)28-20-27-7-8-33-20/h3-10,19H,11H2,1-2H3,(H,27,28)
InChIKeyCAPUEKSRUPNCHR-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.52
Rot. Bonds5

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

4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (PubChem CID 123926444) has the molecular formula C22H18F3N3O4S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
PubChem CID123926444
Molecular FormulaC22H18F3N3O4S2
Molecular Weight509.53 g/mol
Exact Mass509.07
IUPAC Name4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide
SMILESCC1(C)CC(Oc2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1
InChIInChI=1S/C22H18F3N3O4S2/c1-21(2)11-19(31-17-6-3-14(22(23,24)25)9-13(17)12-26)16-5-4-15(10-18(16)32-21)34(29,30)28-20-27-7-8-33-20/h3-10,19H,11H2,1-2H3,(H,27,28)
InChIKeyCAPUEKSRUPNCHR-UHFFFAOYSA-N
XLogP5.52
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The IUPAC name of 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide (CID 123926444) is 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide.
What is the SMILES notation for 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The canonical SMILES for 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is CC1(C)CC(Oc2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3nccs3)cc2O1.
What is the InChIKey of 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
The InChIKey is CAPUEKSRUPNCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S2/c1-21(2)11-19(31-17-6-3-14(22(23,24)25)9-13(17)12-26)16-5-4-15(10-18(16)32-21)34(29,30)28-20-27-7-8-33-20/h3-10,19H,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide?
4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide has a molecular weight of 509.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-(trifluoromethyl)phenoxy]-2,2-dimethyl-N-(1,3-thiazol-2-yl)-3,4-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 123926444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).