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

C18H16N2O7S — CID 30766313

IUPAC2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C18H16N2O7S/c1-11(21)13-4-2-3-5-14(13)19-28(25,26)12-6-7-16-15(8-12)20(9-18(23)24)17(22)10-27-16/h2-8,19H,9-10H2,1H3,(H,23,24)
InChIKeySDYKLJQDEULTLD-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.50
Rot. Bonds6

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

2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30766313) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30766313
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIInChI=1S/C18H16N2O7S/c1-11(21)13-4-2-3-5-14(13)19-28(25,26)12-6-7-16-15(8-12)20(9-18(23)24)17(22)10-27-16/h2-8,19H,9-10H2,1H3,(H,23,24)
InChIKeySDYKLJQDEULTLD-UHFFFAOYSA-N
XLogP1.50
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
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
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
N-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807428
2-[6-(cyclopentylsulfamoyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2-ethylphenyl)acetamide
CID 20914115
N-(2-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110759012
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
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
N-(2-acetylphenyl)-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 43853531
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 30766313) is 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is CC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2.
What is the InChIKey of 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is SDYKLJQDEULTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7S/c1-11(21)13-4-2-3-5-14(13)19-28(25,26)12-6-7-16-15(8-12)20(9-18(23)24)17(22)10-27-16/h2-8,19H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 404.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30766313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).