2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide

C17H17FN2O6S — CID 42954780

IUPAC2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1OC
InChIInChI=1S/C17H17FN2O6S/c1-9-17(21)19-12-6-10(4-5-13(12)26-9)20-27(22,23)16-8-15(25-3)14(24-2)7-11(16)18/h4-9,20H,1-3H3,(H,19,21)
InChIKeyIHBURIWYNAPOTG-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.36
Rot. Bonds5

About 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide

2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide (PubChem CID 42954780) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
PubChem CID42954780
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1OC
InChIInChI=1S/C17H17FN2O6S/c1-9-17(21)19-12-6-10(4-5-13(12)26-9)20-27(22,23)16-8-15(25-3)14(24-2)7-11(16)18/h4-9,20H,1-3H3,(H,19,21)
InChIKeyIHBURIWYNAPOTG-UHFFFAOYSA-N
XLogP2.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
N-[2-methoxy-5-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]phenyl]acetamide
CID 8844751
2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 110778186
2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844857
5-bromo-2-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844847
5-bromo-2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 84851488
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
4-hydroxy-2-methyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-nitrobenzenesulfonamide
CID 97067745
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 18092923
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide (CID 42954780) is 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide is COc1cc(F)c(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The InChIKey is IHBURIWYNAPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-9-17(21)19-12-6-10(4-5-13(12)26-9)20-27(22,23)16-8-15(25-3)14(24-2)7-11(16)18/h4-9,20H,1-3H3,(H,19,21).
What are the key properties of 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide has a molecular weight of 396.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 42954780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).