2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C17H15FN2O6S — CID 30766281

IUPAC2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)c(F)c1
InChIInChI=1S/C17H15FN2O6S/c1-10-2-4-13(12(18)6-10)19-27(24,25)11-3-5-15-14(7-11)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23)
InChIKeyKHZJXXWUJFBMCT-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.74
Rot. Bonds5

About 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30766281) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30766281
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)c(F)c1
InChIInChI=1S/C17H15FN2O6S/c1-10-2-4-13(12(18)6-10)19-27(24,25)11-3-5-15-14(7-11)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23)
InChIKeyKHZJXXWUJFBMCT-UHFFFAOYSA-N
XLogP1.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid with MolForge

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Related Compounds

2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766313
2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766221
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30766363
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824775
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,4-difluorophenyl)acetamide
CID 20903372
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
methyl 2-[3-oxo-7-(phenylsulfamoyl)-1,4-benzoxazin-4-yl]acetate
CID 126460552
2-[3-oxo-6-[(pyrazine-2-carbonylamino)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
CID 30868095

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 30766281) is 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)c(F)c1.
What is the InChIKey of 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is KHZJXXWUJFBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-10-2-4-13(12(18)6-10)19-27(24,25)11-3-5-15-14(7-11)20(8-17(22)23)16(21)9-26-15/h2-7,19H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 394.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30766281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).