methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate

C14H14ClFN4O4S — CID 172503424

IUPACmethyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CCl)Nc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C14H14ClFN4O4S/c1-24-14(21)12-13(18-6-5-17-12)20(8-15)19-11-4-3-9(7-10(11)16)25(2,22)23/h3-7,19H,8H2,1-2H3
InChIKeySKVQVYGBMYGVNZ-UHFFFAOYSA-N
MW388.81 g/mol
LogP1.84
Rot. Bonds6

About methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate

methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate (PubChem CID 172503424) has the molecular formula C14H14ClFN4O4S and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate
PubChem CID172503424
Molecular FormulaC14H14ClFN4O4S
Molecular Weight388.81 g/mol
Exact Mass388.04
IUPAC Namemethyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CCl)Nc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C14H14ClFN4O4S/c1-24-14(21)12-13(18-6-5-17-12)20(8-15)19-11-4-3-9(7-10(11)16)25(2,22)23/h3-7,19H,8H2,1-2H3
InChIKeySKVQVYGBMYGVNZ-UHFFFAOYSA-N
XLogP1.84
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[ethyl(methylsulfonyl)amino]pyrazine-2-carboxylate
CID 174683823
methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702
5-ethyl-N-(2-fluoro-4-methylsulfonylphenyl)-3,4-dimethylpyridin-2-amine
CID 90863901
methyl 4-(2-fluoro-4-methylsulfonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561461
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
CID 66887484
N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-propan-2-yloxypyrimidin-4-amine
CID 58414503
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-yloxypyrimidin-4-amine
CID 58061796
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-ylpyrimidin-4-amine
CID 58061798
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018
N-(4-chloro-2-fluorophenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7701538
2-(3-chloro-4-fluorophenoxy)-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 7432976

Frequently Asked Questions

What is the IUPAC name of methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate (CID 172503424) is methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CCl)Nc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate?
The InChIKey is SKVQVYGBMYGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O4S/c1-24-14(21)12-13(18-6-5-17-12)20(8-15)19-11-4-3-9(7-10(11)16)25(2,22)23/h3-7,19H,8H2,1-2H3.
What are the key properties of methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate?
methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[chloromethyl-(2-fluoro-4-methylsulfonylanilino)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 172503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).