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

C16H16F3N3O4S — CID 66639701

IUPACmethyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4S/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)27(24,25)10-11-6-4-5-7-12(11)16(17,18)19/h4-9H,3,10H2,1-2H3
InChIKeyUTWVRWWPQJRKLS-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.64
Rot. Bonds6

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

methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (PubChem CID 66639701) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
PubChem CID66639701
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Namemethyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
SMILESCCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4S/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)27(24,25)10-11-6-4-5-7-12(11)16(17,18)19/h4-9H,3,10H2,1-2H3
InChIKeyUTWVRWWPQJRKLS-UHFFFAOYSA-N
XLogP2.64
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-Chloro-5-trifluoromethyl-phenylmethanesulfonylamino)-pyrazine-2-carboxylic acid methyl ester
CID 59623721
Ethyl 3-[(2,3-dichloro-6-fluorophenyl)methylsulfonyl-ethylamino]pyrazine-2-carboxylate
CID 59623723
3-[(2-Chloro-5-trifluoromethyl-phenyl-methanesulfonyl)-ethyl-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623724
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonylamino]pyrazine-2-carboxylate
CID 59623733
Methyl 3-[methoxymethyl-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 59623736
Methyl 3-[(2,4-dichlorophenyl)methylsulfonyl-(2,2,2-trifluoroethyl)amino]pyrazine-2-carboxylate
CID 59623737
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-difluoro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623743
3-[(2-Chloro-5-trifluoromethyl-phenylmethanesulfonyl)-(2,2-dichloro-ethyl)-amino]-pyrazine-2-carboxylic acid methyl ester
CID 59623750
Methyl 3-[(2-chloro-3,6-difluorophenyl)methylsulfonyl-methylamino]pyrazine-2-carboxylate
CID 59623764
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 59623769
Methyl 3-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methylsulfonylamino]pyrazine-2-carboxylate
CID 66639547
Methyl 3-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfonylmethoxymethylamino]pyrazine-2-carboxylate
CID 66639599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate (CID 66639701) is methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is CCN(c1nccnc1C(=O)OC)S(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
The InChIKey is UTWVRWWPQJRKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-3-22(14-13(15(23)26-2)20-8-9-21-14)27(24,25)10-11-6-4-5-7-12(11)16(17,18)19/h4-9H,3,10H2,1-2H3.
What are the key properties of methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate?
methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate has a molecular weight of 403.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[[2-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 66639701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).