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

C21H14ClF4NO4S — CID 166991403

IUPAC6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(OC(F)F)c1)N1CCOc2ccc(-c3cc(F)cc(F)c3Cl)cc21
InChIInChI=1S/C21H14ClF4NO4S/c22-20-16(9-13(23)10-17(20)24)12-4-5-19-18(8-12)27(6-7-30-19)32(28,29)15-3-1-2-14(11-15)31-21(25)26/h1-5,8-11,21H,6-7H2
InChIKeyWXSQZRBYJIUMFP-UHFFFAOYSA-N
MW487.86 g/mol
LogP5.47
Rot. Bonds5

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

6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 166991403) has the molecular formula C21H14ClF4NO4S and a molecular weight of 487.86 g/mol. Its IUPAC name is 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID166991403
Molecular FormulaC21H14ClF4NO4S
Molecular Weight487.86 g/mol
Exact Mass487.03
IUPAC Name6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc(OC(F)F)c1)N1CCOc2ccc(-c3cc(F)cc(F)c3Cl)cc21
InChIInChI=1S/C21H14ClF4NO4S/c22-20-16(9-13(23)10-17(20)24)12-4-5-19-18(8-12)27(6-7-30-19)32(28,29)15-3-1-2-14(11-15)31-21(25)26/h1-5,8-11,21H,6-7H2
InChIKeyWXSQZRBYJIUMFP-UHFFFAOYSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 167285770
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
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
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-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207664
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207689
4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207553
6-[6-(difluoromethoxy)-2-pyridinyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991229
6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 145207539
6-(2,3,5,6-tetrafluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991320

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 166991403) is 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(OC(F)F)c1)N1CCOc2ccc(-c3cc(F)cc(F)c3Cl)cc21.
What is the InChIKey of 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WXSQZRBYJIUMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4NO4S/c22-20-16(9-13(23)10-17(20)24)12-4-5-19-18(8-12)27(6-7-30-19)32(28,29)15-3-1-2-14(11-15)31-21(25)26/h1-5,8-11,21H,6-7H2.
What are the key properties of 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 487.86 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3,5-difluorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166991403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).