6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide

C16H14BrFN2O4S — CID 167344438

IUPAC6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide
SMILESCC1Oc2c(cc(Br)cc2S(=O)(=O)Nc2cccc(F)c2)N(C)C1=O
InChIInChI=1S/C16H14BrFN2O4S/c1-9-16(21)20(2)13-6-10(17)7-14(15(13)24-9)25(22,23)19-12-5-3-4-11(18)8-12/h3-9,19H,1-2H3
InChIKeyVKOWAQPPGLLSDZ-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.13
Rot. Bonds3

About 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide

6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide (PubChem CID 167344438) has the molecular formula C16H14BrFN2O4S and a molecular weight of 429.27 g/mol. Its IUPAC name is 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide
PubChem CID167344438
Molecular FormulaC16H14BrFN2O4S
Molecular Weight429.27 g/mol
Exact Mass427.98
IUPAC Name6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide
SMILESCC1Oc2c(cc(Br)cc2S(=O)(=O)Nc2cccc(F)c2)N(C)C1=O
InChIInChI=1S/C16H14BrFN2O4S/c1-9-16(21)20(2)13-6-10(17)7-14(15(13)24-9)25(22,23)19-12-5-3-4-11(18)8-12/h3-9,19H,1-2H3
InChIKeyVKOWAQPPGLLSDZ-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide?
The IUPAC name of 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide (CID 167344438) is 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide.
What is the SMILES notation for 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide?
The canonical SMILES for 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide is CC1Oc2c(cc(Br)cc2S(=O)(=O)Nc2cccc(F)c2)N(C)C1=O.
What is the InChIKey of 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide?
The InChIKey is VKOWAQPPGLLSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O4S/c1-9-16(21)20(2)13-6-10(17)7-14(15(13)24-9)25(22,23)19-12-5-3-4-11(18)8-12/h3-9,19H,1-2H3.
What are the key properties of 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide?
6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide has a molecular weight of 429.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-fluorophenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-sulfonamide is sourced from PubChem (CID 167344438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).