ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

C17H18F3N3O4S — CID 66639656

IUPACethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4S/c1-3-23(15-14(16(24)27-4-2)21-8-9-22-15)28(25,26)11-12-6-5-7-13(10-12)17(18,19)20/h5-10H,3-4,11H2,1-2H3
InChIKeyZHUFJRVLJVCHLY-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.03
Rot. Bonds7

About ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate

ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 66639656) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID66639656
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4S/c1-3-23(15-14(16(24)27-4-2)21-8-9-22-15)28(25,26)11-12-6-5-7-13(10-12)17(18,19)20/h5-10H,3-4,11H2,1-2H3
InChIKeyZHUFJRVLJVCHLY-UHFFFAOYSA-N
XLogP3.03
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate
CID 52883540
N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 66639656) is ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is CCOC(=O)c1nccnc1N(CC)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is ZHUFJRVLJVCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-3-23(15-14(16(24)27-4-2)21-8-9-22-15)28(25,26)11-12-6-5-7-13(10-12)17(18,19)20/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 417.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).