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

C17H18FNO4S — CID 110412279

IUPAC6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H18FNO4S/c1-11-8-14(22-3)9-12(2)17(11)24(20,21)19-6-7-23-16-5-4-13(18)10-15(16)19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyJLGXEIOBDQMNSK-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.04
Rot. Bonds3

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

6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 110412279) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID110412279
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H18FNO4S/c1-11-8-14(22-3)9-12(2)17(11)24(20,21)19-6-7-23-16-5-4-13(18)10-15(16)19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyJLGXEIOBDQMNSK-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 110412279) is 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1cc(C)c(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1.
What is the InChIKey of 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JLGXEIOBDQMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-11-8-14(22-3)9-12(2)17(11)24(20,21)19-6-7-23-16-5-4-13(18)10-15(16)19/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 351.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110412279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).