6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C15H13F2NO3S — CID 110639369

IUPAC6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(S(=O)(=O)N2CCOc3ccc(F)cc32)ccc1F
InChIInChI=1S/C15H13F2NO3S/c1-10-8-12(3-4-13(10)17)22(19,20)18-6-7-21-15-5-2-11(16)9-14(15)18/h2-5,8-9H,6-7H2,1H3
InChIKeyZRQSGAUUGXIYEQ-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.86
Rot. Bonds2

About 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639369) has the molecular formula C15H13F2NO3S and a molecular weight of 325.34 g/mol. Its IUPAC name is 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID110639369
Molecular FormulaC15H13F2NO3S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(S(=O)(=O)N2CCOc3ccc(F)cc32)ccc1F
InChIInChI=1S/C15H13F2NO3S/c1-10-8-12(3-4-13(10)17)22(19,20)18-6-7-21-15-5-2-11(16)9-14(15)18/h2-5,8-9H,6-7H2,1H3
InChIKeyZRQSGAUUGXIYEQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
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
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639399
4-(4-ethylphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639223
6-fluoro-1-(4-fluoro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110636585
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639268
ethane;6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 145415820
4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine
CID 145207689
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
tert-butyl N-[4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873090

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 110639369) is 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1cc(S(=O)(=O)N2CCOc3ccc(F)cc32)ccc1F.
What is the InChIKey of 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZRQSGAUUGXIYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S/c1-10-8-12(3-4-13(10)17)22(19,20)18-6-7-21-15-5-2-11(16)9-14(15)18/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 325.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).