4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine

C15H12FNO5S — CID 110639375

IUPAC4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H12FNO5S/c16-10-1-3-13-12(7-10)17(5-6-20-13)23(18,19)11-2-4-14-15(8-11)22-9-21-14/h1-4,7-8H,5-6,9H2
InChIKeyXHEYWQQIZDVLDT-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.14
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine

4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639375) has the molecular formula C15H12FNO5S and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
PubChem CID110639375
Molecular FormulaC15H12FNO5S
Molecular Weight337.33 g/mol
Exact Mass337.04
IUPAC Name4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCOc2ccc(F)cc21
InChIInChI=1S/C15H12FNO5S/c16-10-1-3-13-12(7-10)17(5-6-20-13)23(18,19)11-2-4-14-15(8-11)22-9-21-14/h1-4,7-8H,5-6,9H2
InChIKeyXHEYWQQIZDVLDT-UHFFFAOYSA-N
XLogP2.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
1-[4-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]ethanone
CID 110639412
2-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 175794510
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
CID 110424789
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639399
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
ethane;6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 145415820
6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 167285770

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine (CID 110639375) is 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1ccc2c(c1)OCO2)N1CCOc2ccc(F)cc21.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XHEYWQQIZDVLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5S/c16-10-1-3-13-12(7-10)17(5-6-20-13)23(18,19)11-2-4-14-15(8-11)22-9-21-14/h1-4,7-8H,5-6,9H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine?
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 337.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).