methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate

C14H12ClF2N3O4S — CID 59623764

IUPACmethyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C)S(=O)(=O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C14H12ClF2N3O4S/c1-20(13-12(14(21)24-2)18-5-6-19-13)25(22,23)7-8-9(16)3-4-10(17)11(8)15/h3-6H,7H2,1-2H3
InChIKeyMVDOBZILRMCABP-UHFFFAOYSA-N
MW391.78 g/mol
LogP2.16
Rot. Bonds5

About methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate

methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate (PubChem CID 59623764) has the molecular formula C14H12ClF2N3O4S and a molecular weight of 391.78 g/mol. Its IUPAC name is methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
PubChem CID59623764
Molecular FormulaC14H12ClF2N3O4S
Molecular Weight391.78 g/mol
Exact Mass391.02
IUPAC Namemethyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(C)S(=O)(=O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C14H12ClF2N3O4S/c1-20(13-12(14(21)24-2)18-5-6-19-13)25(22,23)7-8-9(16)3-4-10(17)11(8)15/h3-6H,7H2,1-2H3
InChIKeyMVDOBZILRMCABP-UHFFFAOYSA-N
XLogP2.16
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate
CID 172503424
methyl 3-[ethyl(methylsulfonyl)amino]pyrazine-2-carboxylate
CID 174683823
methyl 5-bromo-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]pyridine-3-carboxylate
CID 58133375
methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
methyl 3-chloro-2-chlorosulfonyl-4-fluorobenzoate
CID 175746143
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 3-[2-(dimethylsulfamoyl)ethylamino]pyridine-2-carboxylate
CID 58977998
methyl 3-(2-fluorophenoxy)pyrazine-2-carboxylate
CID 141407596
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate (CID 59623764) is methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(C)S(=O)(=O)Cc1c(F)ccc(F)c1Cl.
What is the InChIKey of methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate?
The InChIKey is MVDOBZILRMCABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O4S/c1-20(13-12(14(21)24-2)18-5-6-19-13)25(22,23)7-8-9(16)3-4-10(17)11(8)15/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate?
methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate has a molecular weight of 391.78 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 59623764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).