(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C16H19BrN2O5S — CID 4882718

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C16H19BrN2O5S/c1-9(2)19-25(21,22)12-5-6-15(17)13(7-12)16(20)23-8-14-10(3)18-24-11(14)4/h5-7,9,19H,8H2,1-4H3
InChIKeyBNUUNMJYXZHCMY-UHFFFAOYSA-N
MW431.31 g/mol
LogP3.10
Rot. Bonds6

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 4882718) has the molecular formula C16H19BrN2O5S and a molecular weight of 431.31 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID4882718
Molecular FormulaC16H19BrN2O5S
Molecular Weight431.31 g/mol
Exact Mass430.02
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1noc(C)c1COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br
InChIInChI=1S/C16H19BrN2O5S/c1-9(2)19-25(21,22)12-5-6-15(17)13(7-12)16(20)23-8-14-10(3)18-24-11(14)4/h5-7,9,19H,8H2,1-4H3
InChIKeyBNUUNMJYXZHCMY-UHFFFAOYSA-N
XLogP3.10
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
2-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-sulfamoylbenzamide
CID 55653157
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 47864349
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 24670756

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 4882718) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is BNUUNMJYXZHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5S/c1-9(2)19-25(21,22)12-5-6-15(17)13(7-12)16(20)23-8-14-10(3)18-24-11(14)4/h5-7,9,19H,8H2,1-4H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 431.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 4882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).