methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate

C19H18N2O7S — CID 22551405

IUPACmethyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H18N2O7S/c1-27-19(24)12-2-4-13(5-3-12)20-17(22)8-9-29(25,26)14-6-7-16-15(10-14)21-18(23)11-28-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyKRZPQDADPSYUFG-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.61
Rot. Bonds6

About methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate

methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate (PubChem CID 22551405) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
PubChem CID22551405
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Namemethyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C19H18N2O7S/c1-27-19(24)12-2-4-13(5-3-12)20-17(22)8-9-29(25,26)14-6-7-16-15(10-14)21-18(23)11-28-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyKRZPQDADPSYUFG-UHFFFAOYSA-N
XLogP1.61
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-sulfamoylphenyl)propanamide
CID 22551270
N-cyclohexyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551325
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 22551363
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865
N-(2,4-dimethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458764
methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
CID 20927598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate (CID 22551405) is methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate?
The InChIKey is KRZPQDADPSYUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-27-19(24)12-2-4-13(5-3-12)20-17(22)8-9-29(25,26)14-6-7-16-15(10-14)21-18(23)11-28-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate?
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate has a molecular weight of 418.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate is sourced from PubChem (CID 22551405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).