methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

C15H14BrF2N3O4S — CID 87086699

IUPACmethyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C15H14BrF2N3O4S/c1-25-15(22)13-14(20-7-6-19-13)21(8-12(17)18)26(23,24)9-10-4-2-3-5-11(10)16/h2-7,12H,8-9H2,1H3
InChIKeyVOAWRDNKMRLYLG-UHFFFAOYSA-N
MW450.26 g/mol
LogP2.63
Rot. Bonds7

About methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate

methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (PubChem CID 87086699) has the molecular formula C15H14BrF2N3O4S and a molecular weight of 450.26 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
PubChem CID87086699
Molecular FormulaC15H14BrF2N3O4S
Molecular Weight450.26 g/mol
Exact Mass448.99
IUPAC Namemethyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C15H14BrF2N3O4S/c1-25-15(22)13-14(20-7-6-19-13)21(8-12(17)18)26(23,24)9-10-4-2-3-5-11(10)16/h2-7,12H,8-9H2,1H3
InChIKeyVOAWRDNKMRLYLG-UHFFFAOYSA-N
XLogP2.63
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate (CID 87086699) is methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is COC(=O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
The InChIKey is VOAWRDNKMRLYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3O4S/c1-25-15(22)13-14(20-7-6-19-13)21(8-12(17)18)26(23,24)9-10-4-2-3-5-11(10)16/h2-7,12H,8-9H2,1H3.
What are the key properties of methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate?
methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate has a molecular weight of 450.26 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methylsulfonyl-(2,2-difluoroethyl)amino]pyrazine-2-carboxylate is sourced from PubChem (CID 87086699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).