4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C14H11BrFNO3S — CID 61063626

IUPAC4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCOc2ccccc21
InChIInChI=1S/C14H11BrFNO3S/c15-11-9-10(16)5-6-14(11)21(18,19)17-7-8-20-13-4-2-1-3-12(13)17/h1-6,9H,7-8H2
InChIKeyFEGWJSCTTGKVCR-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.18
Rot. Bonds2

About 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 61063626) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID61063626
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc(F)cc1Br)N1CCOc2ccccc21
InChIInChI=1S/C14H11BrFNO3S/c15-11-9-10(16)5-6-14(11)21(18,19)17-7-8-20-13-4-2-1-3-12(13)17/h1-6,9H,7-8H2
InChIKeyFEGWJSCTTGKVCR-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709
4-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301680
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110670791
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 75396063
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 61063626) is 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccc(F)cc1Br)N1CCOc2ccccc21.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FEGWJSCTTGKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c15-11-9-10(16)5-6-14(11)21(18,19)17-7-8-20-13-4-2-1-3-12(13)17/h1-6,9H,7-8H2.
What are the key properties of 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 372.22 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 61063626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).