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

C16H16FNO4S — CID 110639373

IUPAC6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C16H16FNO4S/c1-11-9-13(21-2)4-6-16(11)23(19,20)18-7-8-22-15-5-3-12(17)10-14(15)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMELPHFPAQNYCJA-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.73
Rot. Bonds3

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

6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639373) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID110639373
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C16H16FNO4S/c1-11-9-13(21-2)4-6-16(11)23(19,20)18-7-8-22-15-5-3-12(17)10-14(15)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMELPHFPAQNYCJA-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.73
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-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 110639373) is 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)c(C)c1.
What is the InChIKey of 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MELPHFPAQNYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-9-13(21-2)4-6-16(11)23(19,20)18-7-8-22-15-5-3-12(17)10-14(15)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?
6-fluoro-4-(4-methoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 337.37 g/mol, XLogP of 2.73, 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-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).