methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate

C13H10BrClFN3O4S — CID 66639647

IUPACmethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C13H10BrClFN3O4S/c1-23-13(20)11-12(18-5-4-17-11)19-24(21,22)6-7-9(16)3-2-8(14)10(7)15/h2-5H,6H2,1H3,(H,18,19)
InChIKeyXZQXNWZEDPSCEV-UHFFFAOYSA-N
MW438.66 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate

methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate (PubChem CID 66639647) has the molecular formula C13H10BrClFN3O4S and a molecular weight of 438.66 g/mol. Its IUPAC name is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
PubChem CID66639647
Molecular FormulaC13H10BrClFN3O4S
Molecular Weight438.66 g/mol
Exact Mass436.92
IUPAC Namemethyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C13H10BrClFN3O4S/c1-23-13(20)11-12(18-5-4-17-11)19-24(21,22)6-7-9(16)3-2-8(14)10(7)15/h2-5H,6H2,1H3,(H,18,19)
InChIKeyXZQXNWZEDPSCEV-UHFFFAOYSA-N
XLogP2.76
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate (CID 66639647) is methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1NS(=O)(=O)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
The InChIKey is XZQXNWZEDPSCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN3O4S/c1-23-13(20)11-12(18-5-4-17-11)19-24(21,22)6-7-9(16)3-2-8(14)10(7)15/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate?
methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate has a molecular weight of 438.66 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-2-chloro-6-fluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).