3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one

C23H20FNO4S — CID 157385642

IUPAC3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one
SMILESCc1cc(CS(=O)(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)O3)ccc1F
InChIInChI=1S/C23H20FNO4S/c1-16-11-18(7-9-21(16)24)15-30(27,28)20-8-10-22-19(12-20)14-25(23(26)29-22)13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3
InChIKeyBLJXPKMRVFLIRY-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.62
Rot. Bonds5

About 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one

3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one (PubChem CID 157385642) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one
PubChem CID157385642
Molecular FormulaC23H20FNO4S
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one
SMILESCc1cc(CS(=O)(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)O3)ccc1F
InChIInChI=1S/C23H20FNO4S/c1-16-11-18(7-9-21(16)24)15-30(27,28)20-8-10-22-19(12-20)14-25(23(26)29-22)13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3
InChIKeyBLJXPKMRVFLIRY-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one (CID 157385642) is 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one is Cc1cc(CS(=O)(=O)c2ccc3c(c2)CN(Cc2ccccc2)C(=O)O3)ccc1F.
What is the InChIKey of 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one?
The InChIKey is BLJXPKMRVFLIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-16-11-18(7-9-21(16)24)15-30(27,28)20-8-10-22-19(12-20)14-25(23(26)29-22)13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3.
What are the key properties of 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one?
3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one has a molecular weight of 425.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-fluoro-3-methylphenyl)methylsulfonyl]-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 157385642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).