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

C21H17F3N2O4S — CID 145207455

IUPAC6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)n1
InChIInChI=1S/C21H17F3N2O4S/c1-29-20-7-3-6-17(25-20)14-8-9-19-18(12-14)26(10-11-30-19)31(27,28)16-5-2-4-15(13-16)21(22,23)24/h2-9,12-13H,10-11H2,1H3
InChIKeyLZDWLYCNEQRXRW-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.36
Rot. Bonds4

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

6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207455) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID145207455
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)n1
InChIInChI=1S/C21H17F3N2O4S/c1-29-20-7-3-6-17(25-20)14-8-9-19-18(12-14)26(10-11-30-19)31(27,28)16-5-2-4-15(13-16)21(22,23)24/h2-9,12-13H,10-11H2,1H3
InChIKeyLZDWLYCNEQRXRW-UHFFFAOYSA-N
XLogP4.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991229
N-methyl-6-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyridin-2-amine
CID 166991352
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-(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
3-[6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 138596256
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
6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531
4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1,4-benzoxazine
CID 166991475
methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
CID 145207671
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651

Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207455) is 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)n1.
What is the InChIKey of 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LZDWLYCNEQRXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-29-20-7-3-6-17(25-20)14-8-9-19-18(12-14)26(10-11-30-19)31(27,28)16-5-2-4-15(13-16)21(22,23)24/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 450.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).