4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine

C20H13F6N3O3S — CID 166991475

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3nccc(C(F)(F)F)n3)cc21
InChIInChI=1S/C20H13F6N3O3S/c21-19(22,23)13-2-1-3-14(11-13)33(30,31)29-8-9-32-16-5-4-12(10-15(16)29)18-27-7-6-17(28-18)20(24,25)26/h1-7,10-11H,8-9H2
InChIKeyOEBYJESFSHUDAE-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.77
Rot. Bonds3

About 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine

4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991475) has the molecular formula C20H13F6N3O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166991475
Molecular FormulaC20H13F6N3O3S
Molecular Weight489.40 g/mol
Exact Mass489.06
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3nccc(C(F)(F)F)n3)cc21
InChIInChI=1S/C20H13F6N3O3S/c21-19(22,23)13-2-1-3-14(11-13)33(30,31)29-8-9-32-16-5-4-12(10-15(16)29)18-27-7-6-17(28-18)20(24,25)26/h1-7,10-11H,8-9H2
InChIKeyOEBYJESFSHUDAE-UHFFFAOYSA-N
XLogP4.77
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-(1-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991177
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207637
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352
6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207455
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991229
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231
methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
CID 145207671

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine (CID 166991475) is 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3nccc(C(F)(F)F)n3)cc21.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is OEBYJESFSHUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O3S/c21-19(22,23)13-2-1-3-14(11-13)33(30,31)29-8-9-32-16-5-4-12(10-15(16)29)18-27-7-6-17(28-18)20(24,25)26/h1-7,10-11H,8-9H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine?
4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 489.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).