methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate

C19H18N2O7S — CID 20927598

IUPACmethyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C19H18N2O7S/c1-21-15-8-7-14(11-16(15)28-19(21)24)29(25,26)10-9-17(22)20-13-5-3-12(4-6-13)18(23)27-2/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyNEGPISXBOQVALJ-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.72
Rot. Bonds6

About methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate

methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate (PubChem CID 20927598) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
PubChem CID20927598
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Namemethyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C19H18N2O7S/c1-21-15-8-7-14(11-16(15)28-19(21)24)29(25,26)10-9-17(22)20-13-5-3-12(4-6-13)18(23)27-2/h3-8,11H,9-10H2,1-2H3,(H,20,22)
InChIKeyNEGPISXBOQVALJ-UHFFFAOYSA-N
XLogP1.72
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927576
N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927565
N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927594
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841
N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927548
methyl 4-[[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetyl]amino]benzoate
CID 110774208
3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-(4-methoxyphenyl)propanamide
CID 23603056
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
N-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfamoyl]phenyl]propanamide
CID 46346366
6-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92886971
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N-(3-methoxyphenyl)propanamide
CID 46377654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate (CID 20927598) is methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1.
What is the InChIKey of methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate?
The InChIKey is NEGPISXBOQVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-21-15-8-7-14(11-16(15)28-19(21)24)29(25,26)10-9-17(22)20-13-5-3-12(4-6-13)18(23)27-2/h3-8,11H,9-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate?
methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate has a molecular weight of 418.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate is sourced from PubChem (CID 20927598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).