methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate

C13H13ClN2O5S — CID 51107350

IUPACmethyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2cc(C)on2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O5S/c1-8-5-10(16-21-8)7-15-22(18,19)12-4-3-9(6-11(12)14)13(17)20-2/h3-6,15H,7H2,1-2H3
InChIKeyBJPFKRGRHMAPJE-UHFFFAOYSA-N
MW344.78 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate

methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate (PubChem CID 51107350) has the molecular formula C13H13ClN2O5S and a molecular weight of 344.78 g/mol. Its IUPAC name is methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
PubChem CID51107350
Molecular FormulaC13H13ClN2O5S
Molecular Weight344.78 g/mol
Exact Mass344.02
IUPAC Namemethyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2cc(C)on2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O5S/c1-8-5-10(16-21-8)7-15-22(18,19)12-4-3-9(6-11(12)14)13(17)20-2/h3-6,15H,7H2,1-2H3
InChIKeyBJPFKRGRHMAPJE-UHFFFAOYSA-N
XLogP1.90
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzamide
CID 81465783
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
2-methoxy-4,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 110714475
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
methyl 4-chloro-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94064314
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 82878357
3-chloro-4-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47404576

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate (CID 51107350) is methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCc2cc(C)on2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate?
The InChIKey is BJPFKRGRHMAPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5S/c1-8-5-10(16-21-8)7-15-22(18,19)12-4-3-9(6-11(12)14)13(17)20-2/h3-6,15H,7H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate?
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate has a molecular weight of 344.78 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 51107350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).