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

C20H20N2O8S — CID 30766363

IUPAC2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIInChI=1S/C20H20N2O8S/c1-12(2)30-20(26)13-3-5-14(6-4-13)21-31(27,28)15-7-8-17-16(9-15)22(10-19(24)25)18(23)11-29-17/h3-9,12,21H,10-11H2,1-2H3,(H,24,25)
InChIKeyGPAPUJIWAXZXKE-UHFFFAOYSA-N
MW448.45 g/mol
LogP1.86
Rot. Bonds7

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

2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 30766363) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
PubChem CID30766363
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIInChI=1S/C20H20N2O8S/c1-12(2)30-20(26)13-3-5-14(6-4-13)21-31(27,28)15-7-8-17-16(9-15)22(10-19(24)25)18(23)11-29-17/h3-9,12,21H,10-11H2,1-2H3,(H,24,25)
InChIKeyGPAPUJIWAXZXKE-UHFFFAOYSA-N
XLogP1.86
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[6-[(3-chloro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766221
2-[6-[(2-acetylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766313
2-[6-[(2-fluoro-4-methylphenyl)sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766281
methyl 2-[3-oxo-7-(phenylsulfamoyl)-1,4-benzoxazin-4-yl]acetate
CID 126460552
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N-(3-methylphenyl)-2-[3-oxo-6-(propan-2-ylsulfamoyl)-1,4-benzoxazin-4-yl]acetamide
CID 20914837
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20900883
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid (CID 30766363) is 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid is CC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1.
What is the InChIKey of 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is GPAPUJIWAXZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-12(2)30-20(26)13-3-5-14(6-4-13)21-31(27,28)15-7-8-17-16(9-15)22(10-19(24)25)18(23)11-29-17/h3-9,12,21H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid?
2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 448.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-[(4-propan-2-yloxycarbonylphenyl)sulfamoyl]-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 30766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).