methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

C21H25N3O6S — CID 53051865

IUPACmethyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21
InChIInChI=1S/C21H25N3O6S/c1-22(2)11-12-23(14-16-7-5-4-6-8-16)31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)15-20(25)29-3/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyHZONDVKEKVPMOH-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.52
Rot. Bonds9

About methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 53051865) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
PubChem CID53051865
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21
InChIInChI=1S/C21H25N3O6S/c1-22(2)11-12-23(14-16-7-5-4-6-8-16)31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)15-20(25)29-3/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyHZONDVKEKVPMOH-UHFFFAOYSA-N
XLogP1.52
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-[benzyl(methyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 6619734
2-[6-[benzyl(methyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 19259934
N-benzyl-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 6622150
methyl 2-[6-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 95063559
methyl 2-[2-oxo-6-[[(2S)-2-phenylpropyl]sulfamoyl]-1,3-benzoxazol-3-yl]acetate
CID 95063550
methyl 2-[6-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051867
methyl 2-[6-[(4-fluorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051829
2-[6-[ethyl(phenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]-N,N-dimethylacetamide
CID 19259989
methyl 2-[6-[(3-chlorophenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051808
methyl 2-[2-oxo-6-(pyridin-3-ylsulfamoyl)-1,3-benzoxazol-3-yl]acetate
CID 53051805
methyl 2-[6-[(5-methylfuran-2-yl)methylsulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051909
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 53051865) is methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc21.
What is the InChIKey of methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
The InChIKey is HZONDVKEKVPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-22(2)11-12-23(14-16-7-5-4-6-8-16)31(27,28)17-9-10-18-19(13-17)30-21(26)24(18)15-20(25)29-3/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate?
methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 447.51 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53051865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).