6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C21H16F4N2O3S — CID 145207637

IUPAC6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ncc(F)cc1-c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C21H16F4N2O3S/c1-13-18(11-16(22)12-26-13)14-5-6-20-19(9-14)27(7-8-30-20)31(28,29)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-12H,7-8H2,1H3
InChIKeyZCJXACAOXWKXPI-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.80
Rot. Bonds3

About 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207637) has the molecular formula C21H16F4N2O3S and a molecular weight of 452.43 g/mol. Its IUPAC name is 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID145207637
Molecular FormulaC21H16F4N2O3S
Molecular Weight452.43 g/mol
Exact Mass452.08
IUPAC Name6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ncc(F)cc1-c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C21H16F4N2O3S/c1-13-18(11-16(22)12-26-13)14-5-6-20-19(9-14)27(7-8-30-20)31(28,29)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-12H,7-8H2,1H3
InChIKeyZCJXACAOXWKXPI-UHFFFAOYSA-N
XLogP4.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-(1-methylpyrazol-3-yl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991177
4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
CID 166991475
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231
6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 145207539
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-[3-(difluoromethoxy)-2-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991333
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207637) is 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1ncc(F)cc1-c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2.
What is the InChIKey of 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZCJXACAOXWKXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3S/c1-13-18(11-16(22)12-26-13)14-5-6-20-19(9-14)27(7-8-30-20)31(28,29)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 452.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).