2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide

C12H12F3N3O3S — CID 2338352

IUPAC2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CC#N
InChIInChI=1S/C12H12F3N3O3S/c1-2-17-9-4-3-8(22(20,21)12(13,14)15)7-10(9)18-11(19)5-6-16/h3-4,7,17H,2,5H2,1H3,(H,18,19)
InChIKeyHADQLLUIWKUGNB-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.26
Rot. Bonds5

About 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide

2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide (PubChem CID 2338352) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide
PubChem CID2338352
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CC#N
InChIInChI=1S/C12H12F3N3O3S/c1-2-17-9-4-3-8(22(20,21)12(13,14)15)7-10(9)18-11(19)5-6-16/h3-4,7,17H,2,5H2,1H3,(H,18,19)
InChIKeyHADQLLUIWKUGNB-UHFFFAOYSA-N
XLogP2.26
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide (CID 2338352) is 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide is CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is HADQLLUIWKUGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-2-17-9-4-3-8(22(20,21)12(13,14)15)7-10(9)18-11(19)5-6-16/h3-4,7,17H,2,5H2,1H3,(H,18,19).
What are the key properties of 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide?
2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 335.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 2338352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).