6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid

C24H20F5NO5S — CID 145207539

IUPAC6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
SMILESCCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccc(F)cc3F)cc21
InChIInChI=1S/C21H14F5NO3S.C3H6O2/c22-15-5-6-17(18(23)12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-2-3(4)5/h1-7,10-12H,8-9H2;2H2,1H3,(H,4,5)
InChIKeyKNSFYHBMQJYLPH-UHFFFAOYSA-N
MW529.48 g/mol
LogP5.72
Rot. Bonds4

About 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid

6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid (PubChem CID 145207539) has the molecular formula C24H20F5NO5S and a molecular weight of 529.48 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
PubChem CID145207539
Molecular FormulaC24H20F5NO5S
Molecular Weight529.48 g/mol
Exact Mass529.10
IUPAC Name6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
SMILESCCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccc(F)cc3F)cc21
InChIInChI=1S/C21H14F5NO3S.C3H6O2/c22-15-5-6-17(18(23)12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-2-3(4)5/h1-7,10-12H,8-9H2;2H2,1H3,(H,4,5)
InChIKeyKNSFYHBMQJYLPH-UHFFFAOYSA-N
XLogP5.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;3-[ethylcarbamoyl(methyl)amino]propanoic acid
CID 145207639
4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207553
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
6-(5-fluoro-2-methyl-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207637
6-(2,3-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;2,2-dimethylpropanoic acid
CID 145207487
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propan-1-ol
CID 145207650
6-[3-(difluoromethoxy)-2-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991333
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 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The IUPAC name of 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid (CID 145207539) is 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid.
What is the SMILES notation for 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The canonical SMILES for 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid is CCC(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccc(F)cc3F)cc21.
What is the InChIKey of 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?
The InChIKey is KNSFYHBMQJYLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5NO3S.C3H6O2/c22-15-5-6-17(18(23)12-15)13-4-7-20-19(10-13)27(8-9-30-20)31(28,29)16-3-1-2-14(11-16)21(24,25)26;1-2-3(4)5/h1-7,10-12H,8-9H2;2H2,1H3,(H,4,5).
What are the key properties of 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid?
6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid has a molecular weight of 529.48 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid is sourced from PubChem (CID 145207539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).