6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C21H15F4NO4S — CID 167285770

IUPAC6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCOc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C21H15F4NO4S/c22-15-2-4-18(5-3-15)31(27,28)26-7-8-29-20-6-1-13(11-19(20)26)14-9-16(23)12-17(10-14)30-21(24)25/h1-6,9-12,21H,7-8H2
InChIKeyLXRZOXOEFABMSA-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.82
Rot. Bonds5

About 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167285770) has the molecular formula C21H15F4NO4S and a molecular weight of 453.41 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID167285770
Molecular FormulaC21H15F4NO4S
Molecular Weight453.41 g/mol
Exact Mass453.07
IUPAC Name6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCOc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C21H15F4NO4S/c22-15-2-4-18(5-3-15)31(27,28)26-7-8-29-20-6-1-13(11-19(20)26)14-9-16(23)12-17(10-14)30-21(24)25/h1-6,9-12,21H,7-8H2
InChIKeyLXRZOXOEFABMSA-UHFFFAOYSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991403
6-[3-(difluoromethoxy)-2-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991333
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207689
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 145207583
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 163978836
[(2R)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 175398731
N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 166453085

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 167285770) is 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccc(F)cc1)N1CCOc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LXRZOXOEFABMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO4S/c22-15-2-4-18(5-3-15)31(27,28)26-7-8-29-20-6-1-13(11-19(20)26)14-9-16(23)12-17(10-14)30-21(24)25/h1-6,9-12,21H,7-8H2.
What are the key properties of 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 453.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167285770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).