methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate

C13H12BrN3O4S — CID 66639652

IUPACmethyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C13H12BrN3O4S/c1-21-13(18)11-12(16-7-6-15-11)17-22(19,20)8-9-4-2-3-5-10(9)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyTYUPKUJHOANWNO-UHFFFAOYSA-N
MW386.23 g/mol
LogP1.97
Rot. Bonds5

About methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639652) has the molecular formula C13H12BrN3O4S and a molecular weight of 386.23 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639652
Molecular FormulaC13H12BrN3O4S
Molecular Weight386.23 g/mol
Exact Mass384.97
IUPAC Namemethyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C13H12BrN3O4S/c1-21-13(18)11-12(16-7-6-15-11)17-22(19,20)8-9-4-2-3-5-10(9)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyTYUPKUJHOANWNO-UHFFFAOYSA-N
XLogP1.97
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2-iodophenyl)methylsulfonylamino]pyridine-3-carboxylate
CID 66610740
methyl 3-[2-(2-bromophenyl)-1-sulfanylethyl]pyrazine-2-carboxylate
CID 174641454
methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547
methyl 3-[[2-(2-bromophenyl)acetyl]amino]pyridine-2-carboxylate
CID 122147311
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 3-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]pyridine-2-carboxylate
CID 67983885
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 3-[(3-hydroxy-2-phenylpropyl)amino]pyrazine-2-carboxylate
CID 167848525
3-(propylsulfonylamino)pyrazine-2-carboxylic acid
CID 63260393
methyl 2-[(2-bromophenyl)methylsulfamoyl]acetate
CID 61414007
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32812277

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate (CID 66639652) is methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is TYUPKUJHOANWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4S/c1-21-13(18)11-12(16-7-6-15-11)17-22(19,20)8-9-4-2-3-5-10(9)14/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 386.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).