ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate

C17H16N2O5S — CID 90624454

IUPACethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C17H16N2O5S/c1-2-23-17(20)12-7-9-13(10-8-12)19-25(21,22)11-15-14-5-3-4-6-16(14)24-18-15/h3-10,19H,2,11H2,1H3
InChIKeyBVHCCOZUKKTFNP-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate

ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate (PubChem CID 90624454) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
PubChem CID90624454
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Nameethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C17H16N2O5S/c1-2-23-17(20)12-7-9-13(10-8-12)19-25(21,22)11-15-14-5-3-4-6-16(14)24-18-15/h3-10,19H,2,11H2,1H3
InChIKeyBVHCCOZUKKTFNP-UHFFFAOYSA-N
XLogP2.95
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
N-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenyl]sulfonylacetamide
CID 90624464
N-(3-acetylphenyl)-1-(1,2-benzoxazol-3-yl)methanesulfonamide
CID 72719846
N-[2-[4-(1,2-benzoxazol-3-ylmethylsulfonylamino)phenoxy]ethyl]acetamide
CID 90624645
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
4-(1,2-benzoxazol-3-ylmethylsulfonylamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 72719854
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-O-ethyl 4-O-[2-(phenylsulfamoyl)ethyl] benzene-1,4-dicarboxylate
CID 174435852
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
1-(1,2-benzoxazol-3-yl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122310656

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate?
The IUPAC name of ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate (CID 90624454) is ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate?
The canonical SMILES for ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate is CCOC(=O)c1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate?
The InChIKey is BVHCCOZUKKTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-2-23-17(20)12-7-9-13(10-8-12)19-25(21,22)11-15-14-5-3-4-6-16(14)24-18-15/h3-10,19H,2,11H2,1H3.
What are the key properties of ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate?
ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate has a molecular weight of 360.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2-benzoxazol-3-ylmethylsulfonylamino)benzoate is sourced from PubChem (CID 90624454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).