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

C21H15F5N2O4S — CID 166991229

IUPAC6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(OC(F)F)n3)cc21
InChIInChI=1S/C21H15F5N2O4S/c22-20(23)32-19-6-2-5-16(27-19)13-7-8-18-17(11-13)28(9-10-31-18)33(29,30)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12,20H,9-10H2
InChIKeyLFOXUBHBHUXWBC-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.96
Rot. Bonds5

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

6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991229) has the molecular formula C21H15F5N2O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID166991229
Molecular FormulaC21H15F5N2O4S
Molecular Weight486.42 g/mol
Exact Mass486.07
IUPAC Name6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(OC(F)F)n3)cc21
InChIInChI=1S/C21H15F5N2O4S/c22-20(23)32-19-6-2-5-16(27-19)13-7-8-18-17(11-13)28(9-10-31-18)33(29,30)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12,20H,9-10H2
InChIKeyLFOXUBHBHUXWBC-UHFFFAOYSA-N
XLogP4.96
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207455
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352
6-[3-(difluoromethoxy)-2-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991333
6-(1-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991177
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-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
CID 166991475
4-methoxy-N,N-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991181
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231

Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166991229) is 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cccc(OC(F)F)n3)cc21.
What is the InChIKey of 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LFOXUBHBHUXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O4S/c22-20(23)32-19-6-2-5-16(27-19)13-7-8-18-17(11-13)28(9-10-31-18)33(29,30)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12,20H,9-10H2.
What are the key properties of 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 486.42 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).