7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C21H13ClF5NO3S — CID 166991190

IUPAC7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2cc(Cl)c(-c3cccc(F)c3F)cc21
InChIInChI=1S/C21H13ClF5NO3S/c22-16-11-19-18(10-15(16)14-5-2-6-17(23)20(14)24)28(7-8-31-19)32(29,30)13-4-1-3-12(9-13)21(25,26)27/h1-6,9-11H,7-8H2
InChIKeyINVIDESQQPZQLH-UHFFFAOYSA-N
MW489.85 g/mol
LogP5.89
Rot. Bonds3

About 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991190) has the molecular formula C21H13ClF5NO3S and a molecular weight of 489.85 g/mol. Its IUPAC name is 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID166991190
Molecular FormulaC21H13ClF5NO3S
Molecular Weight489.85 g/mol
Exact Mass489.02
IUPAC Name7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2cc(Cl)c(-c3cccc(F)c3F)cc21
InChIInChI=1S/C21H13ClF5NO3S/c22-16-11-19-18(10-15(16)14-5-2-6-17(23)20(14)24)28(7-8-31-19)32(29,30)13-4-1-3-12(9-13)21(25,26)27/h1-6,9-11H,7-8H2
InChIKeyINVIDESQQPZQLH-UHFFFAOYSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320
6-[2-chloro-5-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991382
6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
6-[2-chloro-3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991231
6-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207509
7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
CID 145207410
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 144958562
6-[3-(difluoromethoxy)-2-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991333
6-(3-chlorophenyl)-8-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207620
6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207531

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166991190) is 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2cc(Cl)c(-c3cccc(F)c3F)cc21.
What is the InChIKey of 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is INVIDESQQPZQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5NO3S/c22-16-11-19-18(10-15(16)14-5-2-6-17(23)20(14)24)28(7-8-31-19)32(29,30)13-4-1-3-12(9-13)21(25,26)27/h1-6,9-11H,7-8H2.
What are the key properties of 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 489.85 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,3-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).