methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate

C17H16N2O5S — CID 141414521

IUPACmethyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIInChI=1S/C17H16N2O5S/c1-10-8-15-13(11(2)18-24-15)9-14(10)19-25(21,22)16-7-5-4-6-12(16)17(20)23-3/h4-9,19H,1-3H3
InChIKeyLHEGOYPGDCZVFO-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate

methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate (PubChem CID 141414521) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate
PubChem CID141414521
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIInChI=1S/C17H16N2O5S/c1-10-8-15-13(11(2)18-24-15)9-14(10)19-25(21,22)16-7-5-4-6-12(16)17(20)23-3/h4-9,19H,1-3H3
InChIKeyLHEGOYPGDCZVFO-UHFFFAOYSA-N
XLogP3.03
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate (CID 141414521) is methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1cc2c(C)noc2cc1C.
What is the InChIKey of methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate?
The InChIKey is LHEGOYPGDCZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-10-8-15-13(11(2)18-24-15)9-14(10)19-25(21,22)16-7-5-4-6-12(16)17(20)23-3/h4-9,19H,1-3H3.
What are the key properties of methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate?
methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate has a molecular weight of 360.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,6-dimethyl-1,2-benzoxazol-5-yl)sulfamoyl]benzoate is sourced from PubChem (CID 141414521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).